3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid

C34H32F3N7O5 — CID 122668780

IUPAC3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nccc3c(C4CCCN(C(=O)O)C4)nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C34H32F3N7O5/c1-48-25-10-7-21(27(17-25)49-2)18-40-31-30-26(12-14-39-31)29(22-4-3-15-43(19-22)33(46)47)42-44(30)24-8-5-20(6-9-24)32(45)41-28-16-23(11-13-38-28)34(35,36)37/h5-14,16-17,22H,3-4,15,18-19H2,1-2H3,(H,39,40)(H,46,47)(H,38,41,45)
InChIKeyQJVNJSPGUZEPSK-UHFFFAOYSA-N
MW675.67 g/mol
LogP6.57
Rot. Bonds9

About 3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid

3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid (PubChem CID 122668780) has the molecular formula C34H32F3N7O5 and a molecular weight of 675.67 g/mol. Its IUPAC name is 3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid
PubChem CID122668780
Molecular FormulaC34H32F3N7O5
Molecular Weight675.67 g/mol
Exact Mass675.24
IUPAC Name3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nccc3c(C4CCCN(C(=O)O)C4)nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C34H32F3N7O5/c1-48-25-10-7-21(27(17-25)49-2)18-40-31-30-26(12-14-39-31)29(22-4-3-15-43(19-22)33(46)47)42-44(30)24-8-5-20(6-9-24)32(45)41-28-16-23(11-13-38-28)34(35,36)37/h5-14,16-17,22H,3-4,15,18-19H2,1-2H3,(H,39,40)(H,46,47)(H,38,41,45)
InChIKeyQJVNJSPGUZEPSK-UHFFFAOYSA-N
XLogP6.57
TPSA143.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.67
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid (CID 122668780) is 3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid is COc1ccc(CNc2nccc3c(C4CCCN(C(=O)O)C4)nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of 3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid?
The InChIKey is QJVNJSPGUZEPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O5/c1-48-25-10-7-21(27(17-25)49-2)18-40-31-30-26(12-14-39-31)29(22-4-3-15-43(19-22)33(46)47)42-44(30)24-8-5-20(6-9-24)32(45)41-28-16-23(11-13-38-28)34(35,36)37/h5-14,16-17,22H,3-4,15,18-19H2,1-2H3,(H,39,40)(H,46,47)(H,38,41,45).
What are the key properties of 3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid?
3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid has a molecular weight of 675.67 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122668780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).