N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C25H25F3N6O2 — CID 162572457

IUPACN-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCCN1CC(F)(F)CC1n1nc(-c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(C#N)c1N
InChIInChI=1S/C25H25F3N6O2/c1-3-33-14-25(27,28)11-21(33)34-23(30)19(12-29)22(32-34)16-6-4-15(5-7-16)13-31-24(35)18-10-17(26)8-9-20(18)36-2/h4-10,21H,3,11,13-14,30H2,1-2H3,(H,31,35)
InChIKeyQUDATCKBIFEOIJ-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.94
Rot. Bonds7

About N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 162572457) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID162572457
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC NameN-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCCN1CC(F)(F)CC1n1nc(-c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(C#N)c1N
InChIInChI=1S/C25H25F3N6O2/c1-3-33-14-25(27,28)11-21(33)34-23(30)19(12-29)22(32-34)16-6-4-15(5-7-16)13-31-24(35)18-10-17(26)8-9-20(18)36-2/h4-10,21H,3,11,13-14,30H2,1-2H3,(H,31,35)
InChIKeyQUDATCKBIFEOIJ-UHFFFAOYSA-N
XLogP3.94
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide with MolForge

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Related Compounds

N-[[4-[5-amino-4-cyano-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358715
N-[[4-[5-amino-4-cyano-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358779
N-[[4-[5-amino-4-cyano-1-[(3R)-oxan-3-yl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358646
N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358593
N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 129248526
N-[[4-[5-amino-4-cyano-1-(2,3-dihydro-1H-inden-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358783
5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129269657
5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163207901
5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129269815
N-[[4-[5-amino-4-cyano-1-(oxan-3-yl)pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358692
N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358824
5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one
CID 166129848

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 162572457) is N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is CCN1CC(F)(F)CC1n1nc(-c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(C#N)c1N.
What is the InChIKey of N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is QUDATCKBIFEOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-3-33-14-25(27,28)11-21(33)34-23(30)19(12-29)22(32-34)16-6-4-15(5-7-16)13-31-24(35)18-10-17(26)8-9-20(18)36-2/h4-10,21H,3,11,13-14,30H2,1-2H3,(H,31,35).
What are the key properties of N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 498.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 162572457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).