N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide

C29H26F3N5O2 — CID 11341603

IUPACN-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C29H26F3N5O2/c1-35(18-19-6-4-3-5-7-19)27(33)20-8-10-21(11-9-20)36-17-16-24-25(28(36)38)37(34-26(24)29(30,31)32)22-12-14-23(39-2)15-13-22/h3-15,33H,16-18H2,1-2H3/b33-27-
InChIKeyUVKJIIMMFNEWAM-KGGMANCPSA-N
MW533.55 g/mol
LogP5.56
Rot. Bonds6

About N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide

N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide (PubChem CID 11341603) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide
PubChem CID11341603
Molecular FormulaC29H26F3N5O2
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC NameN-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C29H26F3N5O2/c1-35(18-19-6-4-3-5-7-19)27(33)20-8-10-21(11-9-20)36-17-16-24-25(28(36)38)37(34-26(24)29(30,31)32)22-12-14-23(39-2)15-13-22/h3-15,33H,16-18H2,1-2H3/b33-27-
InChIKeyUVKJIIMMFNEWAM-KGGMANCPSA-N
XLogP5.56
TPSA74.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Apixaban
CID 10182969
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CID 9809479
1-(4-methoxyphenyl)-6-(4-{2-[(methylamino)methyl]phenyl}phenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 10116752
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CID 10117541
6-{4-[2-(aminomethyl)phenyl]phenyl}-1-(4-methoxyphenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 10139899
6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 10208201
1-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}piperidin-2-one
CID 10299701
1-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}azepan-2-one
CID 10300491
6-(4-{2-[(4-hydroxypiperidin-1-yl)methyl]phenyl}phenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 12989060
6-{2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl}-1-(4-methoxyphenyl)-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-3-carboxamide
CID 20760195
6-[4-(2-{[bis(2-hydroxyethyl)amino]methyl}phenyl)phenyl]-1-(4-methoxyphenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 20872059
1-(4-methoxyphenyl)-6-(1-{2-[(methylamino)methyl]phenyl}-4-piperidinyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 22318549

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide?
The IUPAC name of N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide (CID 11341603) is N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide.
What is the SMILES notation for N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide?
The canonical SMILES for N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide is [H]/N=C(/c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide?
The InChIKey is UVKJIIMMFNEWAM-KGGMANCPSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c1-35(18-19-6-4-3-5-7-19)27(33)20-8-10-21(11-9-20)36-17-16-24-25(28(36)38)37(34-26(24)29(30,31)32)22-12-14-23(39-2)15-13-22/h3-15,33H,16-18H2,1-2H3/b33-27-.
What are the key properties of N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide?
N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide has a molecular weight of 533.55 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-methylbenzenecarboximidamide is sourced from PubChem (CID 11341603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).