N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide

C67H92F2N14O10 — CID 170229194

About N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide (PubChem CID 170229194) has the molecular formula C67H92F2N14O10 and a molecular weight of 1291.56 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide
• PubChem CID: 170229194
• Molecular Formula: C67H92F2N14O10
• Molecular Weight: 1291.56 g/mol
• Exact Mass: 1290.71
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(CC2CC2C(C2CC2)[C@H](NC(=O)c2ccnn2CCO)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)CC)C(=O)N3CCN(C)[C@H](C)C3)cc2F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCO)C(C2CC2)C2CC2)c(F)c1
• InChI: InChI=1S/C67H92F2N14O10/c1-7-54(86)74-58(39(4)44-15-17-50(48(68)34-44)72-64(90)60(56(41-9-10-41)42-11-12-42)76-62(88)52-19-21-70-82(52)29-31-84)66(92)80-27-24-79(25-28-80)37-46-33-47(46)57(43-13-14-43)61(77-63(89)53-20-22-71-83(53)30-32-85)65(91)73-51-18-16-45(35-49(51)69)40(5)59(75-55(87)8-2)67(93)81-26-23-78(6)38(3)36-81/h15-22,34-35,38-43,46-47,56-61,84-85H,7-14,23-33,36-37H2,1-6H3,(H,72,90)(H,73,91)(H,74,86)(H,75,87)(H,76,88)(H,77,89)/t38-,39+,40+,46?,47?,57?,58-,59-,60+,61+/m1/s1
• InChIKey: DPMHPVMDKKYLHV-YRYQZQBNSA-N
• XLogP: 3.92
• TPSA: 297.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.56
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide (CID 170229194) is N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(CC2CC2C(C2CC2)[C@H](NC(=O)c2ccnn2CCO)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)CC)C(=O)N3CCN(C)[C@H](C)C3)cc2F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCO)C(C2CC2)C2CC2)c(F)c1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide?

The InChIKey is DPMHPVMDKKYLHV-YRYQZQBNSA-N. The full InChI is InChI=1S/C67H92F2N14O10/c1-7-54(86)74-58(39(4)44-15-17-50(48(68)34-44)72-64(90)60(56(41-9-10-41)42-11-12-42)76-62(88)52-19-21-70-82(52)29-31-84)66(92)80-27-24-79(25-28-80)37-46-33-47(46)57(43-13-14-43)61(77-63(89)53-20-22-71-83(53)30-32-85)65(91)73-51-18-16-45(35-49(51)69)40(5)59(75-55(87)8-2)67(93)81-26-23-78(6)38(3)36-81/h15-22,34-35,38-43,46-47,56-61,84-85H,7-14,23-33,36-37H2,1-6H3,(H,72,90)(H,73,91)(H,74,86)(H,75,87)(H,76,88)(H,77,89)/t38-,39+,40+,46?,47?,57?,58-,59-,60+,61+/m1/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide has a molecular weight of 1291.56 g/mol, XLogP of 3.92, 30 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 170229194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).