N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide

C20H18Cl2F2N4O2 — CID 155754557

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2F2N4O2/c1-12-4-14(10-27(12)9-13-2-3-16(21)17(22)5-13)19(30)26-8-18(29)28-11-20(23,24)6-15(28)7-25/h2-5,10,15H,6,8-9,11H2,1H3,(H,26,30)/t15-/m0/s1
InChIKeyJEUAKGNJPRSVOS-HNNXBMFYSA-N
MW455.29 g/mol
LogP3.64
Rot. Bonds5

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide (PubChem CID 155754557) has the molecular formula C20H18Cl2F2N4O2 and a molecular weight of 455.29 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide
PubChem CID155754557
Molecular FormulaC20H18Cl2F2N4O2
Molecular Weight455.29 g/mol
Exact Mass454.08
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2F2N4O2/c1-12-4-14(10-27(12)9-13-2-3-16(21)17(22)5-13)19(30)26-8-18(29)28-11-20(23,24)6-15(28)7-25/h2-5,10,15H,6,8-9,11H2,1H3,(H,26,30)/t15-/m0/s1
InChIKeyJEUAKGNJPRSVOS-HNNXBMFYSA-N
XLogP3.64
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide
CID 155754731
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 155754759
5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
CID 155754629
1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
CID 155754729
ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate
CID 155754765
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrazole-4-carboxamide
CID 155754537
4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide
CID 138683758
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide
CID 155754843
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 155754702
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 138683727
3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide
CID 155754630
4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 138683730

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide (CID 155754557) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide is Cc1cc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide?
The InChIKey is JEUAKGNJPRSVOS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N4O2/c1-12-4-14(10-27(12)9-13-2-3-16(21)17(22)5-13)19(30)26-8-18(29)28-11-20(23,24)6-15(28)7-25/h2-5,10,15H,6,8-9,11H2,1H3,(H,26,30)/t15-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide has a molecular weight of 455.29 g/mol, XLogP of 3.64, 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]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide is sourced from PubChem (CID 155754557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).