(3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C17H21FN4O2 — CID 120925219

IUPAC(3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1F
InChIInChI=1S/C17H21FN4O2/c1-22-10-12(7-21-22)13-8-19-9-14(13)17(23)20-6-11-3-4-16(24-2)15(18)5-11/h3-5,7,10,13-14,19H,6,8-9H2,1-2H3,(H,20,23)/t13-,14+/m1/s1
InChIKeyWTAVFCRSCJYUSA-KGLIPLIRSA-N
MW332.38 g/mol
LogP1.19
Rot. Bonds5

About (3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120925219) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is (3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120925219
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name(3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1F
InChIInChI=1S/C17H21FN4O2/c1-22-10-12(7-21-22)13-8-19-9-14(13)17(23)20-6-11-3-4-16(24-2)15(18)5-11/h3-5,7,10,13-14,19H,6,8-9H2,1-2H3,(H,20,23)/t13-,14+/m1/s1
InChIKeyWTAVFCRSCJYUSA-KGLIPLIRSA-N
XLogP1.19
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923151
(3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928577
(3R,4S)-N-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920516
(3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919775
(3R,4S)-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917687
(3R,4S)-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928699
(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 78865045
(3R,4S)-N-(4-ethoxy-3-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926806
(3R,4S)-N-[[4-(ethoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923555
(3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925388
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 120942144

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120925219) is (3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1F.
What is the InChIKey of (3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is WTAVFCRSCJYUSA-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-22-10-12(7-21-22)13-8-19-9-14(13)17(23)20-6-11-3-4-16(24-2)15(18)5-11/h3-5,7,10,13-14,19H,6,8-9H2,1-2H3,(H,20,23)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 332.38 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120925219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).