(2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide

C26H29F4N5O2 — CID 11226154

About (2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide

(2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (PubChem CID 11226154) has the molecular formula C26H29F4N5O2 and a molecular weight of 519.54 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
• PubChem CID: 11226154
• Molecular Formula: C26H29F4N5O2
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.23
• IUPAC Name: (2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]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)nc1
• InChI: InChI=1S/C26H29F4N5O2/c1-15(22(32)36)18-8-9-19(33-13-18)16-4-6-17(7-5-16)21(26(28,29)30)34-20(12-24(2,3)27)23(37)35-25(14-31)10-11-25/h4-9,13,15,20-21,34H,10-12H2,1-3H3,(H2,32,36)(H,35,37)/t15?,20-,21-/m0/s1
• InChIKey: QZEWLLHTYGHJPQ-LBTAZEDMSA-N
• XLogP: 4.21
• TPSA: 120.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (CID 11226154) is (2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]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)nc1.

What is the InChIKey of (2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The InChIKey is QZEWLLHTYGHJPQ-LBTAZEDMSA-N. The full InChI is InChI=1S/C26H29F4N5O2/c1-15(22(32)36)18-8-9-19(33-13-18)16-4-6-17(7-5-16)21(26(28,29)30)34-20(12-24(2,3)27)23(37)35-25(14-31)10-11-25/h4-9,13,15,20-21,34H,10-12H2,1-3H3,(H2,32,36)(H,35,37)/t15?,20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

(2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide has a molecular weight of 519.54 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-[4-[5-(1-amino-1-oxopropan-2-yl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide is sourced from PubChem (CID 11226154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).