1-[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

C27H29F4N5O2 — CID 46231381

About 1-[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-[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 46231381) has the molecular formula C27H29F4N5O2 and a molecular weight of 531.55 g/mol. Its IUPAC name is 1-[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-[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: 46231381
• Molecular Formula: C27H29F4N5O2
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.23
• IUPAC Name: 1-[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(-c2ccc(C3(C(N)=O)CC3)cn2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C27H29F4N5O2/c1-24(2,28)13-20(22(37)36-25(15-32)9-10-25)35-21(27(29,30)31)17-5-3-16(4-6-17)19-8-7-18(14-34-19)26(11-12-26)23(33)38/h3-8,14,20-21,35H,9-13H2,1-2H3,(H2,33,38)(H,36,37)/t20-,21-/m0/s1
• InChIKey: CJFOCNWCMLEDOZ-SFTDATJTSA-N
• XLogP: 4.14
• TPSA: 120.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[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-[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 46231381) is 1-[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-[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-[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(-c2ccc(C3(C(N)=O)CC3)cn2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.

What is the InChIKey of 1-[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 CJFOCNWCMLEDOZ-SFTDATJTSA-N. The full InChI is InChI=1S/C27H29F4N5O2/c1-24(2,28)13-20(22(37)36-25(15-32)9-10-25)35-21(27(29,30)31)17-5-3-16(4-6-17)19-8-7-18(14-34-19)26(11-12-26)23(33)38/h3-8,14,20-21,35H,9-13H2,1-2H3,(H2,33,38)(H,36,37)/t20-,21-/m0/s1.

What are the key properties of 1-[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-[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 531.55 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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 46231381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).