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

C39H50F2N6O4 — CID 157439995

IUPAC(2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C(C)C)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C39H50F2N6O4/c1-4-36(49)44-33(38(51)46-22-20-45(21-23-46)26-29-8-6-5-7-9-29)24-28-10-12-31(13-11-28)43-37(50)32(30-14-17-39(40,41)18-15-30)25-35(48)34-16-19-42-47(34)27(2)3/h5-13,16,19,27,30,32-33H,4,14-15,17-18,20-26H2,1-3H3,(H,43,50)(H,44,49)/t32-,33+/m0/s1
InChIKeyBROCHMHIFQYLHT-JHOUSYSJSA-N
MW704.86 g/mol
LogP5.90
Rot. Bonds14

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

(2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide (PubChem CID 157439995) has the molecular formula C39H50F2N6O4 and a molecular weight of 704.86 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-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide
PubChem CID157439995
Molecular FormulaC39H50F2N6O4
Molecular Weight704.86 g/mol
Exact Mass704.39
IUPAC Name(2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C(C)C)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C39H50F2N6O4/c1-4-36(49)44-33(38(51)46-22-20-45(21-23-46)26-29-8-6-5-7-9-29)24-28-10-12-31(13-11-28)43-37(50)32(30-14-17-39(40,41)18-15-30)25-35(48)34-16-19-42-47(34)27(2)3/h5-13,16,19,27,30,32-33H,4,14-15,17-18,20-26H2,1-3H3,(H,43,50)(H,44,49)/t32-,33+/m0/s1
InChIKeyBROCHMHIFQYLHT-JHOUSYSJSA-N
XLogP5.90
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 55.90
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-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide 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-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide?
The IUPAC name of (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide (CID 157439995) is (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide.
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-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide?
The canonical SMILES for (2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C(C)C)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-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide?
The InChIKey is BROCHMHIFQYLHT-JHOUSYSJSA-N. The full InChI is InChI=1S/C39H50F2N6O4/c1-4-36(49)44-33(38(51)46-22-20-45(21-23-46)26-29-8-6-5-7-9-29)24-28-10-12-31(13-11-28)43-37(50)32(30-14-17-39(40,41)18-15-30)25-35(48)34-16-19-42-47(34)27(2)3/h5-13,16,19,27,30,32-33H,4,14-15,17-18,20-26H2,1-3H3,(H,43,50)(H,44,49)/t32-,33+/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-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide?
(2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide has a molecular weight of 704.86 g/mol, XLogP of 5.90, 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-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide is sourced from PubChem (CID 157439995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).