1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide

C30H32ClF4N5O2 — CID 68738931

About 1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide

1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide (PubChem CID 68738931) has the molecular formula C30H32ClF4N5O2 and a molecular weight of 606.06 g/mol. Its IUPAC name is 1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide
• PubChem CID: 68738931
• Molecular Formula: C30H32ClF4N5O2
• Molecular Weight: 606.06 g/mol
• Exact Mass: 605.22
• IUPAC Name: 1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide
• SMILES: CC(C)(F)C[C@H](N)C(=O)N([C@@H](c1ccc(-c2ncc(C3(C(=O)NC4CC4)CC3)cc2Cl)cc1)C(F)(F)F)C1(C#N)CC1
• InChI: InChI=1S/C30H32ClF4N5O2/c1-27(2,32)14-22(37)25(41)40(28(16-36)9-10-28)24(30(33,34)35)18-5-3-17(4-6-18)23-21(31)13-19(15-38-23)29(11-12-29)26(42)39-20-7-8-20/h3-6,13,15,20,22,24H,7-12,14,37H2,1-2H3,(H,39,42)/t22-,24-/m0/s1
• InChIKey: RGYBAEIWFWDQPU-UPVQGACJSA-N
• XLogP: 5.67
• TPSA: 112.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.06
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide?

The IUPAC name of 1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide (CID 68738931) is 1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide?

The canonical SMILES for 1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide is CC(C)(F)C[C@H](N)C(=O)N([C@@H](c1ccc(-c2ncc(C3(C(=O)NC4CC4)CC3)cc2Cl)cc1)C(F)(F)F)C1(C#N)CC1.

What is the InChIKey of 1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide?

The InChIKey is RGYBAEIWFWDQPU-UPVQGACJSA-N. The full InChI is InChI=1S/C30H32ClF4N5O2/c1-27(2,32)14-22(37)25(41)40(28(16-36)9-10-28)24(30(33,34)35)18-5-3-17(4-6-18)23-21(31)13-19(15-38-23)29(11-12-29)26(42)39-20-7-8-20/h3-6,13,15,20,22,24H,7-12,14,37H2,1-2H3,(H,39,42)/t22-,24-/m0/s1.

What are the key properties of 1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide?

1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide has a molecular weight of 606.06 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-(1-cyanocyclopropyl)amino]-2,2,2-trifluoroethyl]phenyl]-5-chloro-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide is sourced from PubChem (CID 68738931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).