6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid

C19H21F3N4O3 — CID 71080363

IUPAC6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid
SMILESCc1nc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)ccc1C(=O)O
InChIInChI=1S/C19H21F3N4O3/c1-11-13(18(28)29)6-7-16(24-11)25-17(27)14(8-12-4-2-3-5-12)26-9-15(23-10-26)19(20,21)22/h6-7,9-10,12,14H,2-5,8H2,1H3,(H,28,29)(H,24,25,27)/t14-/m0/s1
InChIKeyGGHZQNORNNKGCZ-AWEZNQCLSA-N
MW410.40 g/mol
LogP4.06
Rot. Bonds6

About 6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid

6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid (PubChem CID 71080363) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid
PubChem CID71080363
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid
SMILESCc1nc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)ccc1C(=O)O
InChIInChI=1S/C19H21F3N4O3/c1-11-13(18(28)29)6-7-16(24-11)25-17(27)14(8-12-4-2-3-5-12)26-9-15(23-10-26)19(20,21)22/h6-7,9-10,12,14H,2-5,8H2,1H3,(H,28,29)(H,24,25,27)/t14-/m0/s1
InChIKeyGGHZQNORNNKGCZ-AWEZNQCLSA-N
XLogP4.06
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid (CID 71080363) is 6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid is Cc1nc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)ccc1C(=O)O.
What is the InChIKey of 6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid?
The InChIKey is GGHZQNORNNKGCZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-11-13(18(28)29)6-7-16(24-11)25-17(27)14(8-12-4-2-3-5-12)26-9-15(23-10-26)19(20,21)22/h6-7,9-10,12,14H,2-5,8H2,1H3,(H,28,29)(H,24,25,27)/t14-/m0/s1.
What are the key properties of 6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid?
6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid has a molecular weight of 410.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 71080363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).