N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide

C20H17F3N4O2 — CID 151443823

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1Cc1ccc(F)cc1
InChIInChI=1S/C20H17F3N4O2/c21-15-3-1-13(2-4-15)7-14-10-25-6-5-17(14)19(29)26-11-18(28)27-12-20(22,23)8-16(27)9-24/h1-6,10,16H,7-8,11-12H2,(H,26,29)/t16-/m0/s1
InChIKeyPFBPHZQWFMOHKG-INIZCTEOSA-N
MW402.38 g/mol
LogP2.30
Rot. Bonds5

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide (PubChem CID 151443823) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
PubChem CID151443823
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1Cc1ccc(F)cc1
InChIInChI=1S/C20H17F3N4O2/c21-15-3-1-13(2-4-15)7-14-10-25-6-5-17(14)19(29)26-11-18(28)27-12-20(22,23)8-16(27)9-24/h1-6,10,16H,7-8,11-12H2,(H,26,29)/t16-/m0/s1
InChIKeyPFBPHZQWFMOHKG-INIZCTEOSA-N
XLogP2.30
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2,6-difluorophenyl)pyridine-4-carboxamide
CID 138683833
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-hydroxycyclopropyl)pyridine-4-carboxamide
CID 138683834
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridine-4-carboxamide
CID 138683728
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-ethylphenyl)pyridine-4-carboxamide
CID 138683926
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(5-fluoronaphthalen-1-yl)pyridine-4-carboxamide
CID 152541938
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(diethylamino)pyridine-4-carboxamide
CID 138683753
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide
CID 154979539
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide
CID 138683792
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]pyridine-4-carboxamide
CID 154979426
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide
CID 138689971
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide
CID 138683610
3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
CID 154976208

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide (CID 151443823) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1Cc1ccc(F)cc1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide?
The InChIKey is PFBPHZQWFMOHKG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-15-3-1-13(2-4-15)7-14-10-25-6-5-17(14)19(29)26-11-18(28)27-12-20(22,23)8-16(27)9-24/h1-6,10,16H,7-8,11-12H2,(H,26,29)/t16-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide has a molecular weight of 402.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 151443823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).