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

C26H28FN5O3 — CID 137358593

IUPACN-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOCC3)c(N)c2C#N)cc1
InChIInChI=1S/C26H28FN5O3/c1-16(18-9-11-35-12-10-18)32-25(29)22(14-28)24(31-32)19-5-3-17(4-6-19)15-30-26(33)21-13-20(27)7-8-23(21)34-2/h3-8,13,16,18H,9-12,15,29H2,1-2H3,(H,30,33)
InChIKeyDZQICRPRKNYLEL-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.07
Rot. Bonds7

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

N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 137358593) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID137358593
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC NameN-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOCC3)c(N)c2C#N)cc1
InChIInChI=1S/C26H28FN5O3/c1-16(18-9-11-35-12-10-18)32-25(29)22(14-28)24(31-32)19-5-3-17(4-6-19)15-30-26(33)21-13-20(27)7-8-23(21)34-2/h3-8,13,16,18H,9-12,15,29H2,1-2H3,(H,30,33)
InChIKeyDZQICRPRKNYLEL-UHFFFAOYSA-N
XLogP4.07
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 162572457
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-(4,4-difluoro-1-methylpyrrolidin-3-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358715
5-amino-1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248194
5-amino-1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248424
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-(2,3-dihydro-1H-inden-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358783
N-[[4-[4-amino-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 175750648
N-[[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-3-fluorophenyl]methyl]-2-methoxybenzamide
CID 137358739

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 137358593) is N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOCC3)c(N)c2C#N)cc1.
What is the InChIKey of N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is DZQICRPRKNYLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-16(18-9-11-35-12-10-18)32-25(29)22(14-28)24(31-32)19-5-3-17(4-6-19)15-30-26(33)21-13-20(27)7-8-23(21)34-2/h3-8,13,16,18H,9-12,15,29H2,1-2H3,(H,30,33).
What are the key properties of N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 477.54 g/mol, XLogP of 4.07, 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-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 137358593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).