(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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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).