N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C39H51F2N7O4 — CID 154618199

IUPACN-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C39H51F2N7O4/c1-4-34(49)44-32(38(52)47-22-20-46(21-23-47)26-30-8-6-5-7-9-30)24-28-10-12-29(13-11-28)25-42-37(51)35(31-14-17-39(40,41)18-15-31)45-36(50)33-16-19-43-48(33)27(2)3/h5-13,16,19,27,31-32,35H,4,14-15,17-18,20-26H2,1-3H3,(H,42,51)(H,44,49)(H,45,50)/t32-,35+/m1/s1
InChIKeyUBFHIHRMTUJTSR-LDNVYYCDSA-N
MW719.88 g/mol
LogP4.49
Rot. Bonds14

About N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 154618199) has the molecular formula C39H51F2N7O4 and a molecular weight of 719.88 g/mol. Its IUPAC name is N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID154618199
Molecular FormulaC39H51F2N7O4
Molecular Weight719.88 g/mol
Exact Mass719.40
IUPAC NameN-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C39H51F2N7O4/c1-4-34(49)44-32(38(52)47-22-20-46(21-23-47)26-30-8-6-5-7-9-30)24-28-10-12-29(13-11-28)25-42-37(51)35(31-14-17-39(40,41)18-15-31)45-36(50)33-16-19-43-48(33)27(2)3/h5-13,16,19,27,31-32,35H,4,14-15,17-18,20-26H2,1-3H3,(H,42,51)(H,44,49)(H,45,50)/t32-,35+/m1/s1
InChIKeyUBFHIHRMTUJTSR-LDNVYYCDSA-N
XLogP4.49
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.88
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-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-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 154618199) is N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is CCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is UBFHIHRMTUJTSR-LDNVYYCDSA-N. The full InChI is InChI=1S/C39H51F2N7O4/c1-4-34(49)44-32(38(52)47-22-20-46(21-23-47)26-30-8-6-5-7-9-30)24-28-10-12-29(13-11-28)25-42-37(51)35(31-14-17-39(40,41)18-15-31)45-36(50)33-16-19-43-48(33)27(2)3/h5-13,16,19,27,31-32,35H,4,14-15,17-18,20-26H2,1-3H3,(H,42,51)(H,44,49)(H,45,50)/t32-,35+/m1/s1.
What are the key properties of N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 719.88 g/mol, XLogP of 4.49, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 154618199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).