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

IUPAC2-(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
SMILESCC1CCC([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
InChIInChI=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
InChIKeyAJRSBGKXRRRHIP-MZAIPXPSSA-N
MW731.92 g/mol
LogP4.45
Rot. Bonds13

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 Name2-(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 CID155036107
Molecular FormulaC39H54FN9O4
Molecular Weight731.92 g/mol
Exact Mass731.43
IUPAC Name2-(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
SMILESCC1CCC([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
InChIInChI=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
InChIKeyAJRSBGKXRRRHIP-MZAIPXPSSA-N
XLogP4.45
TPSA146.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.92
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).