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

C25H29F2N3O3S — CID 51003522

IUPAC(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
SMILESCC(C)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/C25H29F2N3O3S/c1-16(2)14-21(24(31)30-25(15-28)12-13-25)29-22(23(26)27)19-6-4-17(5-7-19)18-8-10-20(11-9-18)34(3,32)33/h4-11,16,21-23,29H,12-14H2,1-3H3,(H,30,31)/t21-,22-/m0/s1
InChIKeyGUVSWVNKOKQLPD-VXKWHMMOSA-N
MW489.59 g/mol
LogP4.24
Rot. Bonds10

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

(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide (PubChem CID 51003522) has the molecular formula C25H29F2N3O3S and a molecular weight of 489.59 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
PubChem CID51003522
Molecular FormulaC25H29F2N3O3S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
SMILESCC(C)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/C25H29F2N3O3S/c1-16(2)14-21(24(31)30-25(15-28)12-13-25)29-22(23(26)27)19-6-4-17(5-7-19)18-8-10-20(11-9-18)34(3,32)33/h4-11,16,21-23,29H,12-14H2,1-3H3,(H,30,31)/t21-,22-/m0/s1
InChIKeyGUVSWVNKOKQLPD-VXKWHMMOSA-N
XLogP4.24
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.24
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, 11
CID 11453155
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

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-methylpentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide (CID 51003522) is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-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-methylpentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide is CC(C)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-methylpentanamide?
The InChIKey is GUVSWVNKOKQLPD-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H29F2N3O3S/c1-16(2)14-21(24(31)30-25(15-28)12-13-25)29-22(23(26)27)19-6-4-17(5-7-19)18-8-10-20(11-9-18)34(3,32)33/h4-11,16,21-23,29H,12-14H2,1-3H3,(H,30,31)/t21-,22-/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-methylpentanamide?
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide has a molecular weight of 489.59 g/mol, XLogP of 4.24, 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-methylpentanamide is sourced from PubChem (CID 51003522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).