(2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide

C38H48F2N6O4 — CID 158982924

IUPAC(2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C38H48F2N6O4/c1-3-35(48)43-32(37(50)45-22-20-44(21-23-45)26-28-8-6-5-7-9-28)24-27-10-12-30(13-11-27)42-36(49)31(29-14-17-38(39,40)18-15-29)25-34(47)33-16-19-41-46(33)4-2/h5-13,16,19,29,31-32H,3-4,14-15,17-18,20-26H2,1-2H3,(H,42,49)(H,43,48)/t31-,32+/m0/s1
InChIKeyJPFMUOQOEUQSQB-AJQTZOPKSA-N
MW690.84 g/mol
LogP5.34
Rot. Bonds14

About (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide

(2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide (PubChem CID 158982924) has the molecular formula C38H48F2N6O4 and a molecular weight of 690.84 g/mol. Its IUPAC name is (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide
PubChem CID158982924
Molecular FormulaC38H48F2N6O4
Molecular Weight690.84 g/mol
Exact Mass690.37
IUPAC Name(2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C38H48F2N6O4/c1-3-35(48)43-32(37(50)45-22-20-44(21-23-45)26-28-8-6-5-7-9-28)24-27-10-12-30(13-11-27)42-36(49)31(29-14-17-38(39,40)18-15-29)25-34(47)33-16-19-41-46(33)4-2/h5-13,16,19,29,31-32H,3-4,14-15,17-18,20-26H2,1-2H3,(H,42,49)(H,43,48)/t31-,32+/m0/s1
InChIKeyJPFMUOQOEUQSQB-AJQTZOPKSA-N
XLogP5.34
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide?
The IUPAC name of (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide (CID 158982924) is (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide.
What is the SMILES notation for (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide?
The canonical SMILES for (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide?
The InChIKey is JPFMUOQOEUQSQB-AJQTZOPKSA-N. The full InChI is InChI=1S/C38H48F2N6O4/c1-3-35(48)43-32(37(50)45-22-20-44(21-23-45)26-28-8-6-5-7-9-28)24-27-10-12-30(13-11-27)42-36(49)31(29-14-17-38(39,40)18-15-29)25-34(47)33-16-19-41-46(33)4-2/h5-13,16,19,29,31-32H,3-4,14-15,17-18,20-26H2,1-2H3,(H,42,49)(H,43,48)/t31-,32+/m0/s1.
What are the key properties of (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide?
(2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide has a molecular weight of 690.84 g/mol, XLogP of 5.34, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide is sourced from PubChem (CID 158982924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).