6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid

C20H18FN5O3 — CID 170502760

IUPAC6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid
SMILESO=C(NCCCNc1cccnc1)c1cc(F)cc(-c2cncc(C(=O)O)n2)c1
InChIInChI=1S/C20H18FN5O3/c21-15-8-13(17-11-23-12-18(26-17)20(28)29)7-14(9-15)19(27)25-6-2-5-24-16-3-1-4-22-10-16/h1,3-4,7-12,24H,2,5-6H2,(H,25,27)(H,28,29)
InChIKeyLSBTXXFOEPYNEO-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.61
Rot. Bonds8

About 6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid

6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid (PubChem CID 170502760) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid
PubChem CID170502760
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid
SMILESO=C(NCCCNc1cccnc1)c1cc(F)cc(-c2cncc(C(=O)O)n2)c1
InChIInChI=1S/C20H18FN5O3/c21-15-8-13(17-11-23-12-18(26-17)20(28)29)7-14(9-15)19(27)25-6-2-5-24-16-3-1-4-22-10-16/h1,3-4,7-12,24H,2,5-6H2,(H,25,27)(H,28,29)
InChIKeyLSBTXXFOEPYNEO-UHFFFAOYSA-N
XLogP2.61
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937649
(S)-3-amino-N-(4-(3-aminopiperidin-1-yl)pyridin-3-yl)-6-(2-fluorophenyl)picolinamide
CID 68187375
3-amino-N-(4-((3R,4R)-3-amino-4-hydroxy-piperidin-1-yl)pyridin-3-yl)-6-(2,6-difluorophenyl)picolinamide
CID 69042864
3-amino-6-(2-fluorophenyl)-N-(4-pyridin-4-yl-3-pyridinyl)pyridine-2-carboxamide
CID 68162223
3-amino-N-(4-((1R,3S)-3-aminocyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 46179019
3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 59226498
N-(2-amino-4-fluorophenyl)-5-[4-(6-methyl-3-pyridinyl)butanoylamino]pyridine-2-carboxamide
CID 162492457
US10117858, Example 15
CID 58442337
5-Amino-6'-methyl-3-trifluoromethyl-[2,3']bipyridinyl-6-carboxylic acid (3,3,3-trifluoro-2-hydroxy-2-trifluoromethyl-propyl)-amide
CID 58442348
3-amino-N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 59226438
2-((3'-Fluoro-3-methyl-[2,4'-bipyridin]-5-yl)amino)-5-methylbenzoic acid
CID 66695115
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 91937651

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid (CID 170502760) is 6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid is O=C(NCCCNc1cccnc1)c1cc(F)cc(-c2cncc(C(=O)O)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid?
The InChIKey is LSBTXXFOEPYNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c21-15-8-13(17-11-23-12-18(26-17)20(28)29)7-14(9-15)19(27)25-6-2-5-24-16-3-1-4-22-10-16/h1,3-4,7-12,24H,2,5-6H2,(H,25,27)(H,28,29).
What are the key properties of 6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid?
6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid has a molecular weight of 395.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-[3-(pyridin-3-ylamino)propylcarbamoyl]phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 170502760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).