2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid

C19H22FN3O3 — CID 95896523

IUPAC2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid
SMILESCN(C)C[C@@]1(O)CCN(c2nc(-c3ccc(F)cc3)ccc2C(=O)O)C1
InChIInChI=1S/C19H22FN3O3/c1-22(2)11-19(26)9-10-23(12-19)17-15(18(24)25)7-8-16(21-17)13-3-5-14(20)6-4-13/h3-8,26H,9-12H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyZCAONEDSSMTRKA-IBGZPJMESA-N
MW359.40 g/mol
LogP2.09
Rot. Bonds5

About 2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid

2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid (PubChem CID 95896523) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid
PubChem CID95896523
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid
SMILESCN(C)C[C@@]1(O)CCN(c2nc(-c3ccc(F)cc3)ccc2C(=O)O)C1
InChIInChI=1S/C19H22FN3O3/c1-22(2)11-19(26)9-10-23(12-19)17-15(18(24)25)7-8-16(21-17)13-3-5-14(20)6-4-13/h3-8,26H,9-12H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyZCAONEDSSMTRKA-IBGZPJMESA-N
XLogP2.09
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-fluorophenyl)-2-(3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carboxylic acid
CID 56881635
2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride
CID 154917186
2-chloro-6-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 46313848
1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 127248085
[2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 95896049
2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
CID 70746184
(3S)-3-[(dimethylamino)methyl]-1-(3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 124976702
2-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 42669991
3-[(dimethylamino)methyl]-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]pyrrolidin-3-ol
CID 56897852
2-(4-fluorophenyl)pyrrolo[1,2-a]pyrimidine-8-carboxylic acid
CID 131988328
2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid
CID 97148782
1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 118741464

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid (CID 95896523) is 2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid is CN(C)C[C@@]1(O)CCN(c2nc(-c3ccc(F)cc3)ccc2C(=O)O)C1.
What is the InChIKey of 2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid?
The InChIKey is ZCAONEDSSMTRKA-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-22(2)11-19(26)9-10-23(12-19)17-15(18(24)25)7-8-16(21-17)13-3-5-14(20)6-4-13/h3-8,26H,9-12H2,1-2H3,(H,24,25)/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid?
2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 95896523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).