1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C138H192F8N22O20S2 — CID 159459151

IUPAC1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncs2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2nc(C)cs2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cnn(C3CCCC3)c2)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C36H51FN6O5.C35H51FN6O5.C34H46F3N5O5S.C33H44F3N5O5S/c1-4-31(45)40-32(36(48)42-17-15-28(44)16-18-42)23(3)25-13-14-30(29(37)19-25)39-35(47)33(24-11-9-22(2)10-12-24)41-34(46)26-20-38-43(21-26)27-7-5-6-8-27;1-7-29(43)39-30(34(46)41-18-15-35(6,47)16-19-41)23(5)25-12-13-27(26(36)20-25)38-33(45)31(24-10-8-22(4)9-11-24)40-32(44)28-14-17-37-42(28)21(2)3;1-6-26(43)40-27(30(45)42-15-13-33(5,47)14-16-42)21(4)23-11-12-25(24(35)17-23)39-29(44)28(22-9-7-19(2)8-10-22)41-31(46)34(36,37)32-38-20(3)18-48-32;1-5-26(42)39-27(30(44)41-14-12-32(4,46)13-15-41)20(3)22-10-11-24(23(34)16-22)38-29(43)28(21-8-6-19(2)7-9-21)40-31(45)33(35,36)25-17-37-18-47-25/h13-14,19-24,27-28,32-33,44H,4-12,15-18H2,1-3H3,(H,39,47)(H,40,45)(H,41,46);12-14,17,20-24,30-31,47H,7-11,15-16,18-19H2,1-6H3,(H,38,45)(H,39,43)(H,40,44);11-12,17-19,21-22,27-28,47H,6-10,13-16H2,1-5H3,(H,39,44)(H,40,43)(H,41,46);10-11,16-21,27-28,46H,5-9,12-15H2,1-4H3,(H,38,43)(H,39,42)(H,40,45)/t22?,23-,24?,32+,33-;22?,23-,24?,30+,31-;19?,21-,22?,27+,28-;19?,20-,21?,27+,28-/m0000/s1
InChIKeyLUJBIMWPHHLDRA-PVVLEPTLSA-N
MW2695.31 g/mol
LogP18.92
Rot. Bonds44

About 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 159459151) has the molecular formula C138H192F8N22O20S2 and a molecular weight of 2695.31 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID159459151
Molecular FormulaC138H192F8N22O20S2
Molecular Weight2695.31 g/mol
Exact Mass2693.40
IUPAC Name1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncs2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2nc(C)cs2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cnn(C3CCCC3)c2)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C36H51FN6O5.C35H51FN6O5.C34H46F3N5O5S.C33H44F3N5O5S/c1-4-31(45)40-32(36(48)42-17-15-28(44)16-18-42)23(3)25-13-14-30(29(37)19-25)39-35(47)33(24-11-9-22(2)10-12-24)41-34(46)26-20-38-43(21-26)27-7-5-6-8-27;1-7-29(43)39-30(34(46)41-18-15-35(6,47)16-19-41)23(5)25-12-13-27(26(36)20-25)38-33(45)31(24-10-8-22(4)9-11-24)40-32(44)28-14-17-37-42(28)21(2)3;1-6-26(43)40-27(30(45)42-15-13-33(5,47)14-16-42)21(4)23-11-12-25(24(35)17-23)39-29(44)28(22-9-7-19(2)8-10-22)41-31(46)34(36,37)32-38-20(3)18-48-32;1-5-26(42)39-27(30(44)41-14-12-32(4,46)13-15-41)20(3)22-10-11-24(23(34)16-22)38-29(43)28(21-8-6-19(2)7-9-21)40-31(45)33(35,36)25-17-37-18-47-25/h13-14,19-24,27-28,32-33,44H,4-12,15-18H2,1-3H3,(H,39,47)(H,40,45)(H,41,46);12-14,17,20-24,30-31,47H,7-11,15-16,18-19H2,1-6H3,(H,38,45)(H,39,43)(H,40,44);11-12,17-19,21-22,27-28,47H,6-10,13-16H2,1-5H3,(H,39,44)(H,40,43)(H,41,46);10-11,16-21,27-28,46H,5-9,12-15H2,1-4H3,(H,38,43)(H,39,42)(H,40,45)/t22?,23-,24?,32+,33-;22?,23-,24?,30+,31-;19?,21-,22?,27+,28-;19?,20-,21?,27+,28-/m0000/s1
InChIKeyLUJBIMWPHHLDRA-PVVLEPTLSA-N
XLogP18.92
TPSA572.78 Ų
H-Bond Donors16
H-Bond Acceptors28
Rotatable Bonds44
Heavy Atoms190
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002695.31
LogP ≤ 518.92
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1028

Analyze 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 159459151) is 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncs2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2nc(C)cs2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cnn(C3CCCC3)c2)C2CCC(C)CC2)c(F)c1.
What is the InChIKey of 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is LUJBIMWPHHLDRA-PVVLEPTLSA-N. The full InChI is InChI=1S/C36H51FN6O5.C35H51FN6O5.C34H46F3N5O5S.C33H44F3N5O5S/c1-4-31(45)40-32(36(48)42-17-15-28(44)16-18-42)23(3)25-13-14-30(29(37)19-25)39-35(47)33(24-11-9-22(2)10-12-24)41-34(46)26-20-38-43(21-26)27-7-5-6-8-27;1-7-29(43)39-30(34(46)41-18-15-35(6,47)16-19-41)23(5)25-12-13-27(26(36)20-25)38-33(45)31(24-10-8-22(4)9-11-24)40-32(44)28-14-17-37-42(28)21(2)3;1-6-26(43)40-27(30(45)42-15-13-33(5,47)14-16-42)21(4)23-11-12-25(24(35)17-23)39-29(44)28(22-9-7-19(2)8-10-22)41-31(46)34(36,37)32-38-20(3)18-48-32;1-5-26(42)39-27(30(44)41-14-12-32(4,46)13-15-41)20(3)22-10-11-24(23(34)16-22)38-29(43)28(21-8-6-19(2)7-9-21)40-31(45)33(35,36)25-17-37-18-47-25/h13-14,19-24,27-28,32-33,44H,4-12,15-18H2,1-3H3,(H,39,47)(H,40,45)(H,41,46);12-14,17,20-24,30-31,47H,7-11,15-16,18-19H2,1-6H3,(H,38,45)(H,39,43)(H,40,44);11-12,17-19,21-22,27-28,47H,6-10,13-16H2,1-5H3,(H,39,44)(H,40,43)(H,41,46);10-11,16-21,27-28,46H,5-9,12-15H2,1-4H3,(H,38,43)(H,39,42)(H,40,45)/t22?,23-,24?,32+,33-;22?,23-,24?,30+,31-;19?,21-,22?,27+,28-;19?,20-,21?,27+,28-/m0000/s1.
What are the key properties of 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 2695.31 g/mol, XLogP of 18.92, 44 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 159459151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).