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

C19H17Cl2F2N5O2 — CID 155754759

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)cc1C(=O)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C19H17Cl2F2N5O2/c1-11-14(9-27(26-11)8-12-2-3-15(20)16(21)4-12)18(30)25-7-17(29)28-10-19(22,23)5-13(28)6-24/h2-4,9,13H,5,7-8,10H2,1H3,(H,25,30)/t13-/m0/s1
InChIKeyGYLOAORYYVTBJS-ZDUSSCGKSA-N
MW456.28 g/mol
LogP3.04
Rot. Bonds5

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 155754759) has the molecular formula C19H17Cl2F2N5O2 and a molecular weight of 456.28 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
PubChem CID155754759
Molecular FormulaC19H17Cl2F2N5O2
Molecular Weight456.28 g/mol
Exact Mass455.07
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)cc1C(=O)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C19H17Cl2F2N5O2/c1-11-14(9-27(26-11)8-12-2-3-15(20)16(21)4-12)18(30)25-7-17(29)28-10-19(22,23)5-13(28)6-24/h2-4,9,13H,5,7-8,10H2,1H3,(H,25,30)/t13-/m0/s1
InChIKeyGYLOAORYYVTBJS-ZDUSSCGKSA-N
XLogP3.04
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide (CID 155754759) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)cc1C(=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]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is GYLOAORYYVTBJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17Cl2F2N5O2/c1-11-14(9-27(26-11)8-12-2-3-15(20)16(21)4-12)18(30)25-7-17(29)28-10-19(22,23)5-13(28)6-24/h2-4,9,13H,5,7-8,10H2,1H3,(H,25,30)/t13-/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]-3-methylpyrazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 456.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155754759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).