2-cyclobutyl-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 154677369

IUPAC2-cyclobutyl-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)c3ccnn3C3CCC3)C(=O)N3CCN(C)CC3)cc2F)CC1
InChIInChI=1S/C39H54FN9O4/c1-24(2)48-32(15-17-41-48)36(50)45-35(27-11-9-25(3)10-12-27)38(52)43-31-14-13-28(23-30(31)40)26(4)34(39(53)47-21-19-46(5)20-22-47)44-37(51)33-16-18-42-49(33)29-7-6-8-29/h13-18,23-27,29,34-35H,6-12,19-22H2,1-5H3,(H,43,52)(H,44,51)(H,45,50)/t25?,26-,27?,34+,35-/m0/s1
InChIKeyJHPWILDDSYRVBN-UVFMQSCKSA-N
MW731.92 g/mol
LogP4.76
Rot. Bonds12

About 2-cyclobutyl-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-cyclobutyl-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 154677369) has the molecular formula C39H54FN9O4 and a molecular weight of 731.92 g/mol. Its IUPAC name is 2-cyclobutyl-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-cyclobutyl-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 CID154677369
Molecular FormulaC39H54FN9O4
Molecular Weight731.92 g/mol
Exact Mass731.43
IUPAC Name2-cyclobutyl-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)c3ccnn3C3CCC3)C(=O)N3CCN(C)CC3)cc2F)CC1
InChIInChI=1S/C39H54FN9O4/c1-24(2)48-32(15-17-41-48)36(50)45-35(27-11-9-25(3)10-12-27)38(52)43-31-14-13-28(23-30(31)40)26(4)34(39(53)47-21-19-46(5)20-22-47)44-37(51)33-16-18-42-49(33)29-7-6-8-29/h13-18,23-27,29,34-35H,6-12,19-22H2,1-5H3,(H,43,52)(H,44,51)(H,45,50)/t25?,26-,27?,34+,35-/m0/s1
InChIKeyJHPWILDDSYRVBN-UVFMQSCKSA-N
XLogP4.76
TPSA146.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.92
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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 154677369) is 2-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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)c3ccnn3C3CCC3)C(=O)N3CCN(C)CC3)cc2F)CC1.
What is the InChIKey of 2-cyclobutyl-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 JHPWILDDSYRVBN-UVFMQSCKSA-N. The full InChI is InChI=1S/C39H54FN9O4/c1-24(2)48-32(15-17-41-48)36(50)45-35(27-11-9-25(3)10-12-27)38(52)43-31-14-13-28(23-30(31)40)26(4)34(39(53)47-21-19-46(5)20-22-47)44-37(51)33-16-18-42-49(33)29-7-6-8-29/h13-18,23-27,29,34-35H,6-12,19-22H2,1-5H3,(H,43,52)(H,44,51)(H,45,50)/t25?,26-,27?,34+,35-/m0/s1.
What are the key properties of 2-cyclobutyl-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-cyclobutyl-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 4.76, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-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 154677369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).