6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid

C20H16F2N4O3 — CID 58440132

IUPAC6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid
SMILESNC(=O)c1cnc(Cc2ccc(C(=O)O)cn2)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C20H16F2N4O3/c21-13-3-11(4-14(22)5-13)8-26-18-7-16(25-10-17(18)19(23)27)6-15-2-1-12(9-24-15)20(28)29/h1-5,7,9-10H,6,8H2,(H2,23,27)(H,25,26)(H,28,29)
InChIKeyFOKKCXXTYSCKQO-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.75
Rot. Bonds7

About 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid

6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid (PubChem CID 58440132) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid
PubChem CID58440132
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Name6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid
SMILESNC(=O)c1cnc(Cc2ccc(C(=O)O)cn2)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C20H16F2N4O3/c21-13-3-11(4-14(22)5-13)8-26-18-7-16(25-10-17(18)19(23)27)6-15-2-1-12(9-24-15)20(28)29/h1-5,7,9-10H,6,8H2,(H2,23,27)(H,25,26)(H,28,29)
InChIKeyFOKKCXXTYSCKQO-UHFFFAOYSA-N
XLogP2.75
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
6-Phenylnicotinic acid
CID 120118
2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
Pyrrolopyridine, 31
CID 16720315
4'-[(2-Aminoethyl)carbamoyl]-2,2'-Bipyridine-4-Carboxylic Acid
CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
2-[[2-(Trifluoromethyl)-4-pyridinyl]amino]benzoic acid
CID 1484876
2-[(Pyridin-3-ylmethyl)amino]benzoic acid
CID 3442459
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, compd. with 3-pyridinecarboxylic acid (1:1)
CID 83908
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
AMPD2 Inhibitor
CID 91970656
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoic acid
CID 81689703

Frequently Asked Questions

What is the IUPAC name of 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid (CID 58440132) is 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid is NC(=O)c1cnc(Cc2ccc(C(=O)O)cn2)cc1NCc1cc(F)cc(F)c1.
What is the InChIKey of 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is FOKKCXXTYSCKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c21-13-3-11(4-14(22)5-13)8-26-18-7-16(25-10-17(18)19(23)27)6-15-2-1-12(9-24-15)20(28)29/h1-5,7,9-10H,6,8H2,(H2,23,27)(H,25,26)(H,28,29).
What are the key properties of 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid?
6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 398.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58440132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).