(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide

C26H27F4N5O — CID 52945985

IUPAC(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2cn[nH]c2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C26H27F4N5O/c1-25(2,27)13-22(24(36)34-21(14-31)12-17-6-4-3-5-7-17)35-23(26(28,29)30)19-10-8-18(9-11-19)20-15-32-33-16-20/h3-11,15-16,21-23,35H,12-13H2,1-2H3,(H,32,33)(H,34,36)/t21-,22-,23-/m0/s1
InChIKeyCGAOFGCVDRGRSC-VABKMULXSA-N
MW501.53 g/mol
LogP5.03
Rot. Bonds10

About (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide

(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide (PubChem CID 52945985) has the molecular formula C26H27F4N5O and a molecular weight of 501.53 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide
PubChem CID52945985
Molecular FormulaC26H27F4N5O
Molecular Weight501.53 g/mol
Exact Mass501.22
IUPAC Name(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2cn[nH]c2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C26H27F4N5O/c1-25(2,27)13-22(24(36)34-21(14-31)12-17-6-4-3-5-7-17)35-23(26(28,29)30)19-10-8-18(9-11-19)20-15-32-33-16-20/h3-11,15-16,21-23,35H,12-13H2,1-2H3,(H,32,33)(H,34,36)/t21-,22-,23-/m0/s1
InChIKeyCGAOFGCVDRGRSC-VABKMULXSA-N
XLogP5.03
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide (CID 52945985) is (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2cn[nH]c2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide?
The InChIKey is CGAOFGCVDRGRSC-VABKMULXSA-N. The full InChI is InChI=1S/C26H27F4N5O/c1-25(2,27)13-22(24(36)34-21(14-31)12-17-6-4-3-5-7-17)35-23(26(28,29)30)19-10-8-18(9-11-19)20-15-32-33-16-20/h3-11,15-16,21-23,35H,12-13H2,1-2H3,(H,32,33)(H,34,36)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide?
(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide has a molecular weight of 501.53 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 52945985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).