1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]cyclopropane-1-carboxamide

C27H28ClF4N5O2 — CID 11215192

About 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]cyclopropane-1-carboxamide

1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 11215192) has the molecular formula C27H28ClF4N5O2 and a molecular weight of 566.00 g/mol. Its IUPAC name is 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 11215192
• Molecular Formula: C27H28ClF4N5O2
• Molecular Weight: 566.00 g/mol
• Exact Mass: 565.19
• IUPAC Name: 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]cyclopropane-1-carboxamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ncc(C3(C(N)=O)CC3)cc2Cl)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C27H28ClF4N5O2/c1-24(2,29)12-19(22(38)37-25(14-33)7-8-25)36-21(27(30,31)32)16-5-3-15(4-6-16)20-18(28)11-17(13-35-20)26(9-10-26)23(34)39/h3-6,11,13,19,21,36H,7-10,12H2,1-2H3,(H2,34,39)(H,37,38)/t19-,21-/m0/s1
• InChIKey: APHTZCDOHMGUOA-FPOVZHCZSA-N
• XLogP: 4.79
• TPSA: 120.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.00
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]cyclopropane-1-carboxamide (CID 11215192) is 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]cyclopropane-1-carboxamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ncc(C3(C(N)=O)CC3)cc2Cl)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.

What is the InChIKey of 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is APHTZCDOHMGUOA-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H28ClF4N5O2/c1-24(2,29)12-19(22(38)37-25(14-33)7-8-25)36-21(27(30,31)32)16-5-3-15(4-6-16)20-18(28)11-17(13-35-20)26(9-10-26)23(34)39/h3-6,11,13,19,21,36H,7-10,12H2,1-2H3,(H2,34,39)(H,37,38)/t19-,21-/m0/s1.

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

1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 566.00 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 11215192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).