(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide

C25H28F3N3O3S — CID 11670661

IUPAC(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H28F3N3O3S/c1-24(2,28)14-20(23(32)31-25(15-29)12-13-25)30-21(22(26)27)18-6-4-16(5-7-18)17-8-10-19(11-9-17)35(3,33)34/h4-11,20-22,30H,12-14H2,1-3H3,(H,31,32)/t20-,21-/m0/s1
InChIKeyFPVYIZUMCNAAFB-SFTDATJTSA-N
MW507.58 g/mol
LogP4.33
Rot. Bonds10

About (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide

(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide (PubChem CID 11670661) has the molecular formula C25H28F3N3O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide
PubChem CID11670661
Molecular FormulaC25H28F3N3O3S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H28F3N3O3S/c1-24(2,28)14-20(23(32)31-25(15-29)12-13-25)30-21(22(26)27)18-6-4-16(5-7-18)17-8-10-19(11-9-17)35(3,33)34/h4-11,20-22,30H,12-14H2,1-3H3,(H,31,32)/t20-,21-/m0/s1
InChIKeyFPVYIZUMCNAAFB-SFTDATJTSA-N
XLogP4.33
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Odanacatib
CID 10152654
L-873724
CID 9913088
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(methylsulfanyl)phenyl]phenyl}ethyl]amino}pentanamide
CID 10173731
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino}pentanamide
CID 10238903
Trifluoroethylamine inhibitor, 1
CID 11283555
Trifluoroethylamine inhibitor, 10
CID 11857300
Trifluoroethylamine inhibitor, 6
CID 23626706
Trifluoroethylamine inhibitor, 13
CID 23648284
Trifluoroethylamine inhibitor, 14
CID 23648285
Trifluoroethylamine inhibitor, 19
CID 23648289
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-methanesulfonylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648303
Trifluoroethylamine inhibitor, 15
CID 23648286

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide (CID 11670661) is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide?
The InChIKey is FPVYIZUMCNAAFB-SFTDATJTSA-N. The full InChI is InChI=1S/C25H28F3N3O3S/c1-24(2,28)14-20(23(32)31-25(15-29)12-13-25)30-21(22(26)27)18-6-4-16(5-7-18)17-8-10-19(11-9-17)35(3,33)34/h4-11,20-22,30H,12-14H2,1-3H3,(H,31,32)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide?
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide has a molecular weight of 507.58 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide is sourced from PubChem (CID 11670661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).