ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate

C21H22F2N6O4 — CID 155754765

IUPACethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(Cn2cc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cn2)cc1
InChIInChI=1S/C21H22F2N6O4/c1-2-33-20(32)27-16-5-3-14(4-6-16)11-28-12-15(9-26-28)19(31)25-10-18(30)29-13-21(22,23)7-17(29)8-24/h3-6,9,12,17H,2,7,10-11,13H2,1H3,(H,25,31)(H,27,32)/t17-/m0/s1
InChIKeyNVMLVQBMKVSJTA-KRWDZBQOSA-N
MW460.44 g/mol
LogP1.99
Rot. Bonds7

About ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate

ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate (PubChem CID 155754765) has the molecular formula C21H22F2N6O4 and a molecular weight of 460.44 g/mol. Its IUPAC name is ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate
PubChem CID155754765
Molecular FormulaC21H22F2N6O4
Molecular Weight460.44 g/mol
Exact Mass460.17
IUPAC Nameethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(Cn2cc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cn2)cc1
InChIInChI=1S/C21H22F2N6O4/c1-2-33-20(32)27-16-5-3-14(4-6-16)11-28-12-15(9-26-28)19(31)25-10-18(30)29-13-21(22,23)7-17(29)8-24/h3-6,9,12,17H,2,7,10-11,13H2,1H3,(H,25,31)(H,27,32)/t17-/m0/s1
InChIKeyNVMLVQBMKVSJTA-KRWDZBQOSA-N
XLogP1.99
TPSA129.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrazole-4-carboxamide
CID 155754537
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide
CID 155754557
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 155754759
4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide
CID 138683758
1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
CID 155754729
3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide
CID 155754630
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 155754808
3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
CID 166063251
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 138683727
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
CID 155755092
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(diethylamino)pyridine-4-carboxamide
CID 138683753
5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
CID 155754629

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate (CID 155754765) is ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1ccc(Cn2cc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cn2)cc1.
What is the InChIKey of ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate?
The InChIKey is NVMLVQBMKVSJTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22F2N6O4/c1-2-33-20(32)27-16-5-3-14(4-6-16)11-28-12-15(9-26-28)19(31)25-10-18(30)29-13-21(22,23)7-17(29)8-24/h3-6,9,12,17H,2,7,10-11,13H2,1H3,(H,25,31)(H,27,32)/t17-/m0/s1.
What are the key properties of ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate?
ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate has a molecular weight of 460.44 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 155754765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).