(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-quinolin-6-ylphenyl)ethyl]amino]pentanamide

C27H26F4N4O — CID 46231379

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-quinolin-6-ylphenyl)ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc3ncccc3c2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C27H26F4N4O/c1-25(2,28)15-22(24(36)35-26(16-32)11-12-26)34-23(27(29,30)31)18-7-5-17(6-8-18)19-9-10-21-20(14-19)4-3-13-33-21/h3-10,13-14,22-23,34H,11-12,15H2,1-2H3,(H,35,36)/t22-,23-/m0/s1
InChIKeyFFCGDWHJQULLBQ-GOTSBHOMSA-N
MW498.52 g/mol
LogP5.77
Rot. Bonds8

About (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-quinolin-6-ylphenyl)ethyl]amino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-quinolin-6-ylphenyl)ethyl]amino]pentanamide (PubChem CID 46231379) has the molecular formula C27H26F4N4O and a molecular weight of 498.52 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-quinolin-6-ylphenyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-quinolin-6-ylphenyl)ethyl]amino]pentanamide
PubChem CID46231379
Molecular FormulaC27H26F4N4O
Molecular Weight498.52 g/mol
Exact Mass498.20
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-quinolin-6-ylphenyl)ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc3ncccc3c2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C27H26F4N4O/c1-25(2,28)15-22(24(36)35-26(16-32)11-12-26)34-23(27(29,30)31)18-7-5-17(6-8-18)19-9-10-21-20(14-19)4-3-13-33-21/h3-10,13-14,22-23,34H,11-12,15H2,1-2H3,(H,35,36)/t22-,23-/m0/s1
InChIKeyFFCGDWHJQULLBQ-GOTSBHOMSA-N
XLogP5.77
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-quinolin-6-ylphenyl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-quinolin-6-ylphenyl)ethyl]amino]pentanamide (CID 46231379) is (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-quinolin-6-ylphenyl)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-quinolin-6-ylphenyl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-quinolin-6-ylphenyl)ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc3ncccc3c2)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-quinolin-6-ylphenyl)ethyl]amino]pentanamide?
The InChIKey is FFCGDWHJQULLBQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H26F4N4O/c1-25(2,28)15-22(24(36)35-26(16-32)11-12-26)34-23(27(29,30)31)18-7-5-17(6-8-18)19-9-10-21-20(14-19)4-3-13-33-21/h3-10,13-14,22-23,34H,11-12,15H2,1-2H3,(H,35,36)/t22-,23-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-quinolin-6-ylphenyl)ethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-quinolin-6-ylphenyl)ethyl]amino]pentanamide has a molecular weight of 498.52 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-quinolin-6-ylphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 46231379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).