(3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H20FN5O — CID 120963542

IUPAC(3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CN(Cc2cc(F)ccc2C#N)C[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H20FN5O/c1-21-18(25)17-11-24(10-16(17)14-7-22-23(2)8-14)9-13-5-15(19)4-3-12(13)6-20/h3-5,7-8,16-17H,9-11H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
InChIKeyARRPYTQSRVZGQV-SJORKVTESA-N
MW341.39 g/mol
LogP1.39
Rot. Bonds4

About (3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120963542) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is (3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120963542
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name(3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CN(Cc2cc(F)ccc2C#N)C[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H20FN5O/c1-21-18(25)17-11-24(10-16(17)14-7-22-23(2)8-14)9-13-5-15(19)4-3-12(13)6-20/h3-5,7-8,16-17H,9-11H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
InChIKeyARRPYTQSRVZGQV-SJORKVTESA-N
XLogP1.39
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-(furan-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120949908
(3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120949915
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542
1-[(2-cyano-5-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 103760645
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 79993584
ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107905461
(3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 154796944
(3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936507
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581523
4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 107906014

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120963542) is (3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@H]1CN(Cc2cc(F)ccc2C#N)C[C@@H]1c1cnn(C)c1.
What is the InChIKey of (3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is ARRPYTQSRVZGQV-SJORKVTESA-N. The full InChI is InChI=1S/C18H20FN5O/c1-21-18(25)17-11-24(10-16(17)14-7-22-23(2)8-14)9-13-5-15(19)4-3-12(13)6-20/h3-5,7-8,16-17H,9-11H2,1-2H3,(H,21,25)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 341.39 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).