2-cyclopropyl-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

C38H52FN9O4 — CID 154677624

IUPAC2-cyclopropyl-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
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3ccnn3C3CC3)C(=O)N3CCN(C)CC3)cc2F)CC1
InChIInChI=1S/C38H52FN9O4/c1-23(2)47-31(14-16-40-47)35(49)44-34(26-8-6-24(3)7-9-26)37(51)42-30-13-10-27(22-29(30)39)25(4)33(38(52)46-20-18-45(5)19-21-46)43-36(50)32-15-17-41-48(32)28-11-12-28/h10,13-17,22-26,28,33-34H,6-9,11-12,18-21H2,1-5H3,(H,42,51)(H,43,50)(H,44,49)/t24?,25-,26?,33+,34-/m0/s1
InChIKeyJGMYEMAXFYREJW-PTPIVHPFSA-N
MW717.89 g/mol
LogP4.37
Rot. Bonds12

About 2-cyclopropyl-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-cyclopropyl-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 154677624) has the molecular formula C38H52FN9O4 and a molecular weight of 717.89 g/mol. Its IUPAC name is 2-cyclopropyl-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 Name2-cyclopropyl-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 CID154677624
Molecular FormulaC38H52FN9O4
Molecular Weight717.89 g/mol
Exact Mass717.41
IUPAC Name2-cyclopropyl-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
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3ccnn3C3CC3)C(=O)N3CCN(C)CC3)cc2F)CC1
InChIInChI=1S/C38H52FN9O4/c1-23(2)47-31(14-16-40-47)35(49)44-34(26-8-6-24(3)7-9-26)37(51)42-30-13-10-27(22-29(30)39)25(4)33(38(52)46-20-18-45(5)19-21-46)43-36(50)32-15-17-41-48(32)28-11-12-28/h10,13-17,22-26,28,33-34H,6-9,11-12,18-21H2,1-5H3,(H,42,51)(H,43,50)(H,44,49)/t24?,25-,26?,33+,34-/m0/s1
InChIKeyJGMYEMAXFYREJW-PTPIVHPFSA-N
XLogP4.37
TPSA146.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.89
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-cyclopropyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-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-cyclopropyl-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 154677624) is 2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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)c3ccnn3C3CC3)C(=O)N3CCN(C)CC3)cc2F)CC1.
What is the InChIKey of 2-cyclopropyl-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 JGMYEMAXFYREJW-PTPIVHPFSA-N. The full InChI is InChI=1S/C38H52FN9O4/c1-23(2)47-31(14-16-40-47)35(49)44-34(26-8-6-24(3)7-9-26)37(51)42-30-13-10-27(22-29(30)39)25(4)33(38(52)46-20-18-45(5)19-21-46)43-36(50)32-15-17-41-48(32)28-11-12-28/h10,13-17,22-26,28,33-34H,6-9,11-12,18-21H2,1-5H3,(H,42,51)(H,43,50)(H,44,49)/t24?,25-,26?,33+,34-/m0/s1.
What are the key properties of 2-cyclopropyl-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-cyclopropyl-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 717.89 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-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 154677624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).