2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide

C₃₉H₅₄FN₉O₄ — CID 155036107

About 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide

2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide (PubChem CID 155036107) has the molecular formula C₃₉H₅₄FN₉O₄ and a molecular weight of 731.92 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
• PubChem CID: 155036107
• Molecular Formula: C₃₉H₅₄FN₉O₄
• Molecular Weight: 731.92 g/mol
• Exact Mass: 731.43
• IUPAC Name: 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
• SMILES: CC1CCC([C@H](NC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3ccnn3CC3CC3)C(=O)N3CCN(C)CC3)cc2F)CC1
• InChI: InChI=1S/C39H54FN9O4/c1-24(2)49-33(15-17-42-49)37(51)45-35(28-10-6-25(3)7-11-28)38(52)43-31-13-12-29(22-30(31)40)26(4)34(39(53)47-20-18-46(5)19-21-47)44-36(50)32-14-16-41-48(32)23-27-8-9-27/h12-17,22,24-28,34-35H,6-11,18-21,23H2,1-5H3,(H,43,52)(H,44,50)(H,45,51)/t25?,26-,28?,34+,35-/m0/s1
• InChIKey: AJRSBGKXRRRHIP-MZAIPXPSSA-N
• XLogP: 4.45
• TPSA: 146.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.92
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide?

The IUPAC name of 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide (CID 155036107) is 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide?

The canonical SMILES for 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide is CC1CCC([C@H](NC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3ccnn3CC3CC3)C(=O)N3CCN(C)CC3)cc2F)CC1.

What is the InChIKey of 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide?

The InChIKey is AJRSBGKXRRRHIP-MZAIPXPSSA-N. The full InChI is InChI=1S/C39H54FN9O4/c1-24(2)49-33(15-17-42-49)37(51)45-35(28-10-6-25(3)7-11-28)38(52)43-31-13-12-29(22-30(31)40)26(4)34(39(53)47-20-18-46(5)19-21-47)44-36(50)32-14-16-41-48(32)23-27-8-9-27/h12-17,22,24-28,34-35H,6-11,18-21,23H2,1-5H3,(H,43,52)(H,44,50)(H,45,51)/t25?,26-,28?,34+,35-/m0/s1.

What are the key properties of 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide?

2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide has a molecular weight of 731.92 g/mol, XLogP of 4.45, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 155036107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155036107 — identifiers, structure, computed properties (public domain)

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