N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C38H54FN9O4 — CID 155024832

IUPACN-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3ccnn3C(C)C)C(=O)N3CCN(C)CC3)cc2F)CC1
InChIInChI=1S/C38H54FN9O4/c1-23(2)47-31(14-16-40-47)35(49)43-33(38(52)46-20-18-45(7)19-21-46)26(6)28-12-13-30(29(39)22-28)42-37(51)34(27-10-8-25(5)9-11-27)44-36(50)32-15-17-41-48(32)24(3)4/h12-17,22-27,33-34H,8-11,18-21H2,1-7H3,(H,42,51)(H,43,49)(H,44,50)/t25?,26-,27?,33+,34-/m0/s1
InChIKeyLKUBTULQLWEZFU-MDLFIMRWSA-N
MW719.91 g/mol
LogP4.62
Rot. Bonds12

About N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 155024832) has the molecular formula C38H54FN9O4 and a molecular weight of 719.91 g/mol. Its IUPAC name is N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID155024832
Molecular FormulaC38H54FN9O4
Molecular Weight719.91 g/mol
Exact Mass719.43
IUPAC NameN-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3ccnn3C(C)C)C(=O)N3CCN(C)CC3)cc2F)CC1
InChIInChI=1S/C38H54FN9O4/c1-23(2)47-31(14-16-40-47)35(49)43-33(38(52)46-20-18-45(7)19-21-46)26(6)28-12-13-30(29(39)22-28)42-37(51)34(27-10-8-25(5)9-11-27)44-36(50)32-15-17-41-48(32)24(3)4/h12-17,22-27,33-34H,8-11,18-21H2,1-7H3,(H,42,51)(H,43,49)(H,44,50)/t25?,26-,27?,33+,34-/m0/s1
InChIKeyLKUBTULQLWEZFU-MDLFIMRWSA-N
XLogP4.62
TPSA146.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.91
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 155024832) is N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is CC1CCC([C@H](NC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3ccnn3C(C)C)C(=O)N3CCN(C)CC3)cc2F)CC1.
What is the InChIKey of N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is LKUBTULQLWEZFU-MDLFIMRWSA-N. The full InChI is InChI=1S/C38H54FN9O4/c1-23(2)47-31(14-16-40-47)35(49)43-33(38(52)46-20-18-45(7)19-21-46)26(6)28-12-13-30(29(39)22-28)42-37(51)34(27-10-8-25(5)9-11-27)44-36(50)32-15-17-41-48(32)24(3)4/h12-17,22-27,33-34H,8-11,18-21H2,1-7H3,(H,42,51)(H,43,49)(H,44,50)/t25?,26-,27?,33+,34-/m0/s1.
What are the key properties of N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 719.91 g/mol, XLogP of 4.62, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 155024832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).