6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid

C21H17F4N3O4 — CID 123677483

IUPAC6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCC1(C(NC(=O)c2ccc(C(=O)O)cn2)c2ncccc2F)C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C21H17F4N3O4/c1-20(8-6-13(7-9-20)32-21(23,24)25)17(16-14(22)3-2-10-26-16)28-18(29)15-5-4-12(11-27-15)19(30)31/h2-8,10-11,17H,9H2,1H3,(H,28,29)(H,30,31)
InChIKeyUTRVIVFQDAZGDZ-UHFFFAOYSA-N
MW451.38 g/mol
LogP4.17
Rot. Bonds6

About 6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid

6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 123677483) has the molecular formula C21H17F4N3O4 and a molecular weight of 451.38 g/mol. Its IUPAC name is 6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID123677483
Molecular FormulaC21H17F4N3O4
Molecular Weight451.38 g/mol
Exact Mass451.12
IUPAC Name6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCC1(C(NC(=O)c2ccc(C(=O)O)cn2)c2ncccc2F)C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C21H17F4N3O4/c1-20(8-6-13(7-9-20)32-21(23,24)25)17(16-14(22)3-2-10-26-16)28-18(29)15-5-4-12(11-27-15)19(30)31/h2-8,10-11,17H,9H2,1H3,(H,28,29)(H,30,31)
InChIKeyUTRVIVFQDAZGDZ-UHFFFAOYSA-N
XLogP4.17
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

Amg 333
CID 71144018
(S)-6-(((4-(Trifluoromethyl)phenyl)(3-(trifluoromethyl)-pyridin-2-yl)methyl)carbamoyl)nicotinic Acid
CID 86687975
6-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 118282432
Methyl 6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)nicotinate
CID 24792970
2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 71613102
Methyl 6-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]carbonyl}nicotinate
CID 23723812
6-[(2,2-Dimethylpropyl)carbamoyl]pyridine-3-carboxylic acid
CID 53535658
6-[(3,5-Ditert-butylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 19934890
Methyl 6-{[3-(2,4-difluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}nicotinate
CID 45218233
2-{[2-(3-Fluorophenyl)-3-oxopiperazin-1-yl]methyl}nicotinic acid
CID 50957193
6-[Methyl-(2-phenylcyclohexyl)carbamoyl]pyridine-3-carboxylic acid
CID 136556641
6-[Cyclobutyl-[(2-fluorophenyl)methyl]carbamoyl]pyridine-3-carboxylic acid
CID 137989109

Frequently Asked Questions

What is the IUPAC name of 6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid (CID 123677483) is 6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid is CC1(C(NC(=O)c2ccc(C(=O)O)cn2)c2ncccc2F)C=CC(OC(F)(F)F)=CC1.
What is the InChIKey of 6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is UTRVIVFQDAZGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4/c1-20(8-6-13(7-9-20)32-21(23,24)25)17(16-14(22)3-2-10-26-16)28-18(29)15-5-4-12(11-27-15)19(30)31/h2-8,10-11,17H,9H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid?
6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 451.38 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3-fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123677483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).