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

C25H19F2N5O2 — CID 137358797

IUPACN-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(-c3cccc(F)c3F)c(N)c2C#N)cc1
InChIInChI=1S/C25H19F2N5O2/c1-34-21-8-3-2-5-17(21)25(33)30-14-15-9-11-16(12-10-15)23-18(13-28)24(29)32(31-23)20-7-4-6-19(26)22(20)27/h2-12H,14,29H2,1H3,(H,30,33)
InChIKeyGWZLVWIANKTYCJ-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.21
Rot. Bonds6

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

N-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 137358797) has the molecular formula C25H19F2N5O2 and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
PubChem CID137358797
Molecular FormulaC25H19F2N5O2
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC NameN-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(-c3cccc(F)c3F)c(N)c2C#N)cc1
InChIInChI=1S/C25H19F2N5O2/c1-34-21-8-3-2-5-17(21)25(33)30-14-15-9-11-16(12-10-15)23-18(13-28)24(29)32(31-23)20-7-4-6-19(26)22(20)27/h2-12H,14,29H2,1H3,(H,30,33)
InChIKeyGWZLVWIANKTYCJ-UHFFFAOYSA-N
XLogP4.21
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(5-amino-4-cyano-1-pyridin-3-ylpyrazol-3-yl)phenyl]methyl]-2-methoxybenzamide
CID 137358821
N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358824
N-[[4-[5-amino-4-cyano-1-(2,3-dihydro-1H-inden-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358783
N-[[4-[5-amino-4-cyano-1-(2-pyridin-3-ylethyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358782
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-(oxan-4-yl)pyrazol-3-yl]-3-fluorophenyl]methyl]-2-methoxybenzamide
CID 137358739
N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358456
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-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 162572457
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-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358593

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide (CID 137358797) is N-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-c2nn(-c3cccc(F)c3F)c(N)c2C#N)cc1.
What is the InChIKey of N-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide?
The InChIKey is GWZLVWIANKTYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O2/c1-34-21-8-3-2-5-17(21)25(33)30-14-15-9-11-16(12-10-15)23-18(13-28)24(29)32(31-23)20-7-4-6-19(26)22(20)27/h2-12H,14,29H2,1H3,(H,30,33).
What are the key properties of N-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide?
N-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 459.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-amino-4-cyano-1-(2,3-difluorophenyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 137358797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).