N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide

C67H87F6N13O9 — CID 170229230

IUPACN-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(CC2CC2C(C2CC2)[C@H](NC(=O)c2ccnn2CCF)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)CC)C(=O)N3CCC(C)(O)CC3)cc2F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC(F)(F)F)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C67H87F6N13O9/c1-6-52(87)78-56(64(93)83-25-20-66(5,95)21-26-83)37(3)42-15-17-49(47(70)33-42)77-63(92)59(81-60(89)50-18-23-74-85(50)27-22-68)55(41-12-13-41)45-32-44(45)35-82-28-30-84(31-29-82)65(94)57(79-53(88)7-2)38(4)43-14-16-48(46(69)34-43)76-62(91)58(54(39-8-9-39)40-10-11-40)80-61(90)51-19-24-75-86(51)36-67(71,72)73/h14-19,23-24,33-34,37-41,44-45,54-59,95H,6-13,20-22,25-32,35-36H2,1-5H3,(H,76,91)(H,77,92)(H,78,87)(H,79,88)(H,80,90)(H,81,89)/t37-,38-,44?,45?,55?,56+,57+,58-,59-/m0/s1
InChIKeyHVQUAFVQELRJTO-FWGNPUQTSA-N
MW1332.50 g/mol
LogP6.68
Rot. Bonds29

About N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide

N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide (PubChem CID 170229230) has the molecular formula C67H87F6N13O9 and a molecular weight of 1332.50 g/mol. Its IUPAC name is N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide
PubChem CID170229230
Molecular FormulaC67H87F6N13O9
Molecular Weight1332.50 g/mol
Exact Mass1331.67
IUPAC NameN-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(CC2CC2C(C2CC2)[C@H](NC(=O)c2ccnn2CCF)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)CC)C(=O)N3CCC(C)(O)CC3)cc2F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC(F)(F)F)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C67H87F6N13O9/c1-6-52(87)78-56(64(93)83-25-20-66(5,95)21-26-83)37(3)42-15-17-49(47(70)33-42)77-63(92)59(81-60(89)50-18-23-74-85(50)27-22-68)55(41-12-13-41)45-32-44(45)35-82-28-30-84(31-29-82)65(94)57(79-53(88)7-2)38(4)43-14-16-48(46(69)34-43)76-62(91)58(54(39-8-9-39)40-10-11-40)80-61(90)51-19-24-75-86(51)36-67(71,72)73/h14-19,23-24,33-34,37-41,44-45,54-59,95H,6-13,20-22,25-32,35-36H2,1-5H3,(H,76,91)(H,77,92)(H,78,87)(H,79,88)(H,80,90)(H,81,89)/t37-,38-,44?,45?,55?,56+,57+,58-,59-/m0/s1
InChIKeyHVQUAFVQELRJTO-FWGNPUQTSA-N
XLogP6.68
TPSA274.33 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001332.50
LogP ≤ 56.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide (CID 170229230) is N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(CC2CC2C(C2CC2)[C@H](NC(=O)c2ccnn2CCF)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)CC)C(=O)N3CCC(C)(O)CC3)cc2F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC(F)(F)F)C(C2CC2)C2CC2)c(F)c1.
What is the InChIKey of N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide?
The InChIKey is HVQUAFVQELRJTO-FWGNPUQTSA-N. The full InChI is InChI=1S/C67H87F6N13O9/c1-6-52(87)78-56(64(93)83-25-20-66(5,95)21-26-83)37(3)42-15-17-49(47(70)33-42)77-63(92)59(81-60(89)50-18-23-74-85(50)27-22-68)55(41-12-13-41)45-32-44(45)35-82-28-30-84(31-29-82)65(94)57(79-53(88)7-2)38(4)43-14-16-48(46(69)34-43)76-62(91)58(54(39-8-9-39)40-10-11-40)80-61(90)51-19-24-75-86(51)36-67(71,72)73/h14-19,23-24,33-34,37-41,44-45,54-59,95H,6-13,20-22,25-32,35-36H2,1-5H3,(H,76,91)(H,77,92)(H,78,87)(H,79,88)(H,80,90)(H,81,89)/t37-,38-,44?,45?,55?,56+,57+,58-,59-/m0/s1.
What are the key properties of N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide?
N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide has a molecular weight of 1332.50 g/mol, XLogP of 6.68, 29 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 170229230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).