(3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide

C17H17F2N3O — CID 164638725

IUPAC(3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N1CC[C@H](Cc2ccncc2)C1
InChIInChI=1S/C17H17F2N3O/c18-14-8-15(19)10-16(9-14)21-17(23)22-6-3-13(11-22)7-12-1-4-20-5-2-12/h1-2,4-5,8-10,13H,3,6-7,11H2,(H,21,23)/t13-/m1/s1
InChIKeyLPGOBXJTJOUNSR-CYBMUJFWSA-N
MW317.34 g/mol
LogP3.46
Rot. Bonds3

About (3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide

(3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 164638725) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is (3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID164638725
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N1CC[C@H](Cc2ccncc2)C1
InChIInChI=1S/C17H17F2N3O/c18-14-8-15(19)10-16(9-14)21-17(23)22-6-3-13(11-22)7-12-1-4-20-5-2-12/h1-2,4-5,8-10,13H,3,6-7,11H2,(H,21,23)/t13-/m1/s1
InChIKeyLPGOBXJTJOUNSR-CYBMUJFWSA-N
XLogP3.46
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-fluorophenyl)methyl]-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138996907
(3,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102830
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835
3-benzyl-N-(3-fluoro-4-pyridinyl)pyrrolidine-1-carboxamide
CID 126768823
N-(3-fluoro-5-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 75442945
3-(4-benzylpiperidin-1-yl)-N-(3-fluorophenyl)azetidine-1-carboxamide
CID 67082537
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
N-(3,5-difluorophenyl)-4-[2-(2-methylpropanoylamino)ethyl]piperidine-1-carboxamide
CID 91903683
N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 71925253
3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide
CID 71992201
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 119043459
(5-cyclopropyl-1,2-oxazol-3-yl)-[(3R)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124862214

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide (CID 164638725) is (3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide is O=C(Nc1cc(F)cc(F)c1)N1CC[C@H](Cc2ccncc2)C1.
What is the InChIKey of (3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is LPGOBXJTJOUNSR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17F2N3O/c18-14-8-15(19)10-16(9-14)21-17(23)22-6-3-13(11-22)7-12-1-4-20-5-2-12/h1-2,4-5,8-10,13H,3,6-7,11H2,(H,21,23)/t13-/m1/s1.
What are the key properties of (3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide?
(3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 317.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 164638725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).