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

C22H22F2N4O2 — CID 138689971

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide
SMILESCC(C)c1ccccc1-c1cnccc1C(=O)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C22H22F2N4O2/c1-14(2)16-5-3-4-6-17(16)19-11-26-8-7-18(19)21(30)27-12-20(29)28-13-22(23,24)9-15(28)10-25/h3-8,11,14-15H,9,12-13H2,1-2H3,(H,27,30)/t15-/m0/s1
InChIKeyIOGIJQCHFPEAIH-HNNXBMFYSA-N
MW412.44 g/mol
LogP3.36
Rot. Bonds5

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide (PubChem CID 138689971) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide
PubChem CID138689971
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide
SMILESCC(C)c1ccccc1-c1cnccc1C(=O)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C22H22F2N4O2/c1-14(2)16-5-3-4-6-17(16)19-11-26-8-7-18(19)21(30)27-12-20(29)28-13-22(23,24)9-15(28)10-25/h3-8,11,14-15H,9,12-13H2,1-2H3,(H,27,30)/t15-/m0/s1
InChIKeyIOGIJQCHFPEAIH-HNNXBMFYSA-N
XLogP3.36
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.36
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-ethylphenyl)pyridine-4-carboxamide
CID 138683926
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-(5-fluoronaphthalen-1-yl)pyridine-4-carboxamide
CID 152541938
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2,6-difluorophenyl)pyridine-4-carboxamide
CID 138683833
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide
CID 138683610
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide
CID 138683792
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-methyl-4-pyridinyl)pyridine-4-carboxamide
CID 138683771
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(1-methylindol-5-yl)pyridine-4-carboxamide
CID 138683920
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(diethylamino)pyridine-4-carboxamide
CID 138683753
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-hydroxycyclopropyl)pyridine-4-carboxamide
CID 138683834
N-[2-(2-cyano-5,5-difluoropiperidin-1-yl)-2-oxoethyl]-3-phenylpyridine-4-carboxamide
CID 150932359
3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
CID 138726313

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide (CID 138689971) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide is CC(C)c1ccccc1-c1cnccc1C(=O)NCC(=O)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide?
The InChIKey is IOGIJQCHFPEAIH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-14(2)16-5-3-4-6-17(16)19-11-26-8-7-18(19)21(30)27-12-20(29)28-13-22(23,24)9-15(28)10-25/h3-8,11,14-15H,9,12-13H2,1-2H3,(H,27,30)/t15-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.36, 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-(2-propan-2-ylphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 138689971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).