(2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide

C27H29F5N4O2 — CID 11249638

About (2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide

(2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (PubChem CID 11249638) has the molecular formula C27H29F5N4O2 and a molecular weight of 536.55 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
• PubChem CID: 11249638
• Molecular Formula: C27H29F5N4O2
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.22
• IUPAC Name: (2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
• SMILES: CC(C(N)=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)c(F)c1
• InChI: InChI=1S/C27H29F5N4O2/c1-15(23(34)37)18-8-9-19(20(28)12-18)16-4-6-17(7-5-16)22(27(30,31)32)35-21(13-25(2,3)29)24(38)36-26(14-33)10-11-26/h4-9,12,15,21-22,35H,10-11,13H2,1-3H3,(H2,34,37)(H,36,38)/t15?,21-,22-/m0/s1
• InChIKey: OITIJTAERKUBJU-FVPJBAHISA-N
• XLogP: 4.95
• TPSA: 108.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (CID 11249638) is (2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide is CC(C(N)=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)c(F)c1.

What is the InChIKey of (2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The InChIKey is OITIJTAERKUBJU-FVPJBAHISA-N. The full InChI is InChI=1S/C27H29F5N4O2/c1-15(23(34)37)18-8-9-19(20(28)12-18)16-4-6-17(7-5-16)22(27(30,31)32)35-21(13-25(2,3)29)24(38)36-26(14-33)10-11-26/h4-9,12,15,21-22,35H,10-11,13H2,1-3H3,(H2,34,37)(H,36,38)/t15?,21-,22-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

(2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide has a molecular weight of 536.55 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide is sourced from PubChem (CID 11249638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).