(3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

C17H18N4O3 — CID 70714830

IUPAC(3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCNC(=O)c1cccnc1N1C[C@@H](C(=O)O)[C@H](c2ccncc2)C1
InChIInChI=1S/C17H18N4O3/c1-18-16(22)12-3-2-6-20-15(12)21-9-13(14(10-21)17(23)24)11-4-7-19-8-5-11/h2-8,13-14H,9-10H2,1H3,(H,18,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyZUMQLCPFSDWTLT-UONOGXRCSA-N
MW326.36 g/mol
LogP1.14
Rot. Bonds4

About (3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 70714830) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID70714830
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCNC(=O)c1cccnc1N1C[C@@H](C(=O)O)[C@H](c2ccncc2)C1
InChIInChI=1S/C17H18N4O3/c1-18-16(22)12-3-2-6-20-15(12)21-9-13(14(10-21)17(23)24)11-4-7-19-8-5-11/h2-8,13-14H,9-10H2,1H3,(H,18,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyZUMQLCPFSDWTLT-UONOGXRCSA-N
XLogP1.14
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

N-methyl-2-(4-pyridin-4-ylpiperidin-1-yl)pyridine-3-carboxamide
CID 155950461
2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylpyridine-3-carboxamide
CID 56901128
N-methyl-2-[3-(methylcarbamoyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 135095238
2-(2,3-dimethylpyrrolidin-1-yl)-N-methylpyridine-3-carboxamide
CID 133357626
2-(3,4-dimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 79181220
2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide;dihydrochloride
CID 154898772
2-[3-(1-hydroxyethyl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 133397673
piperidin-1-yl-[2-(3-pyridin-4-ylazetidin-1-yl)-3-pyridinyl]methanone
CID 56865869
2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
CID 133320439
(3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 72848072
N-methyl-2-(2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)pyridine-3-carboxamide
CID 136539303
trans-(1R,2R)-2-pyridin-4-ylcyclopropane-1-carboxylic acid
CID 39235850

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 70714830) is (3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is CNC(=O)c1cccnc1N1C[C@@H](C(=O)O)[C@H](c2ccncc2)C1.
What is the InChIKey of (3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ZUMQLCPFSDWTLT-UONOGXRCSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-18-16(22)12-3-2-6-20-15(12)21-9-13(14(10-21)17(23)24)11-4-7-19-8-5-11/h2-8,13-14H,9-10H2,1H3,(H,18,22)(H,23,24)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 326.36 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70714830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).