N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide

C132H184F9N27O17 — CID 159534719

IUPACN-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCC(F)(F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C(C)(F)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)[C@@H](C)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C34H48FN7O4.C33H46F3N7O4.C33H47F2N7O4.C32H43F3N6O5/c1-5-42-28(14-15-36-42)32(44)39-30(23-8-6-21(2)7-9-23)33(45)37-27-13-12-25(20-26(27)35)22(3)29(38-31(43)24-10-11-24)34(46)41-18-16-40(4)17-19-41;1-6-43-26(13-14-37-43)29(44)39-28(22-9-7-20(2)8-10-22)30(45)38-25-12-11-23(19-24(25)34)21(3)27(40-32(47)33(4,35)36)31(46)42-17-15-41(5)16-18-42;1-6-42-27(13-14-36-42)31(44)39-29(23-9-7-20(2)8-10-23)32(45)37-26-12-11-24(19-25(26)35)21(3)28(38-30(43)22(4)34)33(46)41-17-15-40(5)16-18-41;1-5-23-28(40-46-39-23)30(44)38-27(20-9-7-18(3)8-10-20)29(43)36-24-12-11-21(17-22(24)33)19(4)26(37-25(42)6-2)31(45)41-15-13-32(34,35)14-16-41/h12-15,20-24,29-30H,5-11,16-19H2,1-4H3,(H,37,45)(H,38,43)(H,39,44);11-14,19-22,27-28H,6-10,15-18H2,1-5H3,(H,38,45)(H,39,44)(H,40,47);11-14,19-23,28-29H,6-10,15-18H2,1-5H3,(H,37,45)(H,38,43)(H,39,44);11-12,17-20,26-27H,5-10,13-16H2,1-4H3,(H,36,43)(H,37,42)(H,38,44)/t21?,22-,23?,29+,30-;20?,21-,22?,27+,28-;20?,21-,22+,23?,28+,29-;18?,19-,20?,26+,27-/m0000/s1
InChIKeyMDLFTBBDWSRTGZ-IKIXOYEOSA-N
MW2592.08 g/mol
LogP14.92
Rot. Bonds44

About N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide

N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide (PubChem CID 159534719) has the molecular formula C132H184F9N27O17 and a molecular weight of 2592.08 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
PubChem CID159534719
Molecular FormulaC132H184F9N27O17
Molecular Weight2592.08 g/mol
Exact Mass2590.42
IUPAC NameN-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCC(F)(F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C(C)(F)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)[C@@H](C)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C34H48FN7O4.C33H46F3N7O4.C33H47F2N7O4.C32H43F3N6O5/c1-5-42-28(14-15-36-42)32(44)39-30(23-8-6-21(2)7-9-23)33(45)37-27-13-12-25(20-26(27)35)22(3)29(38-31(43)24-10-11-24)34(46)41-18-16-40(4)17-19-41;1-6-43-26(13-14-37-43)29(44)39-28(22-9-7-20(2)8-10-22)30(45)38-25-12-11-23(19-24(25)34)21(3)27(40-32(47)33(4,35)36)31(46)42-17-15-41(5)16-18-42;1-6-42-27(13-14-36-42)31(44)39-29(23-9-7-20(2)8-10-23)32(45)37-26-12-11-24(19-25(26)35)21(3)28(38-30(43)22(4)34)33(46)41-17-15-40(5)16-18-41;1-5-23-28(40-46-39-23)30(44)38-27(20-9-7-18(3)8-10-20)29(43)36-24-12-11-21(17-22(24)33)19(4)26(37-25(42)6-2)31(45)41-15-13-32(34,35)14-16-41/h12-15,20-24,29-30H,5-11,16-19H2,1-4H3,(H,37,45)(H,38,43)(H,39,44);11-14,19-22,27-28H,6-10,15-18H2,1-5H3,(H,38,45)(H,39,44)(H,40,47);11-14,19-23,28-29H,6-10,15-18H2,1-5H3,(H,37,45)(H,38,43)(H,39,44);11-12,17-20,26-27H,5-10,13-16H2,1-4H3,(H,36,43)(H,37,42)(H,38,44)/t21?,22-,23?,29+,30-;20?,21-,22?,27+,28-;20?,21-,22+,23?,28+,29-;18?,19-,20?,26+,27-/m0000/s1
InChIKeyMDLFTBBDWSRTGZ-IKIXOYEOSA-N
XLogP14.92
TPSA532.54 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds44
Heavy Atoms185
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002592.08
LogP ≤ 514.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide (CID 159534719) is N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCC(F)(F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C(C)(F)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)[C@@H](C)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
The InChIKey is MDLFTBBDWSRTGZ-IKIXOYEOSA-N. The full InChI is InChI=1S/C34H48FN7O4.C33H46F3N7O4.C33H47F2N7O4.C32H43F3N6O5/c1-5-42-28(14-15-36-42)32(44)39-30(23-8-6-21(2)7-9-23)33(45)37-27-13-12-25(20-26(27)35)22(3)29(38-31(43)24-10-11-24)34(46)41-18-16-40(4)17-19-41;1-6-43-26(13-14-37-43)29(44)39-28(22-9-7-20(2)8-10-22)30(45)38-25-12-11-23(19-24(25)34)21(3)27(40-32(47)33(4,35)36)31(46)42-17-15-41(5)16-18-42;1-6-42-27(13-14-36-42)31(44)39-29(23-9-7-20(2)8-10-23)32(45)37-26-12-11-24(19-25(26)35)21(3)28(38-30(43)22(4)34)33(46)41-17-15-40(5)16-18-41;1-5-23-28(40-46-39-23)30(44)38-27(20-9-7-18(3)8-10-20)29(43)36-24-12-11-21(17-22(24)33)19(4)26(37-25(42)6-2)31(45)41-15-13-32(34,35)14-16-41/h12-15,20-24,29-30H,5-11,16-19H2,1-4H3,(H,37,45)(H,38,43)(H,39,44);11-14,19-22,27-28H,6-10,15-18H2,1-5H3,(H,38,45)(H,39,44)(H,40,47);11-14,19-23,28-29H,6-10,15-18H2,1-5H3,(H,37,45)(H,38,43)(H,39,44);11-12,17-20,26-27H,5-10,13-16H2,1-4H3,(H,36,43)(H,37,42)(H,38,44)/t21?,22-,23?,29+,30-;20?,21-,22?,27+,28-;20?,21-,22+,23?,28+,29-;18?,19-,20?,26+,27-/m0000/s1.
What are the key properties of N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide has a molecular weight of 2592.08 g/mol, XLogP of 14.92, 44 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 159534719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).