(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide

C26H28F4N4O2 — CID 46231428

About (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide (PubChem CID 46231428) has the molecular formula C26H28F4N4O2 and a molecular weight of 504.53 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide
• PubChem CID: 46231428
• Molecular Formula: C26H28F4N4O2
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.21
• IUPAC Name: (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(O)CC3)cn2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C26H28F4N4O2/c1-23(2,27)13-20(22(35)34-24(15-31)9-10-24)33-21(26(28,29)30)17-5-3-16(4-6-17)19-8-7-18(14-32-19)25(36)11-12-25/h3-8,14,20-21,33,36H,9-13H2,1-2H3,(H,34,35)/t20-,21-/m0/s1
• InChIKey: VQOUPGCZALSKSA-SFTDATJTSA-N
• XLogP: 4.60
• TPSA: 98.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide?

The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide (CID 46231428) is (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide?

The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(O)CC3)cn2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.

What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide?

The InChIKey is VQOUPGCZALSKSA-SFTDATJTSA-N. The full InChI is InChI=1S/C26H28F4N4O2/c1-23(2,27)13-20(22(35)34-24(15-31)9-10-24)33-21(26(28,29)30)17-5-3-16(4-6-17)19-8-7-18(14-32-19)25(36)11-12-25/h3-8,14,20-21,33,36H,9-13H2,1-2H3,(H,34,35)/t20-,21-/m0/s1.

What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide?

(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide has a molecular weight of 504.53 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[5-(1-hydroxycyclopropyl)-2-pyridinyl]phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 46231428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).