3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

C25H22F3N5O — CID 126612314

IUPAC3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1cc(-c2[nH]nc3ncc(C(=O)N[C@H]4CCC[C@@H]4c4ccccc4C(F)(F)F)cc23)ccn1
InChIInChI=1S/C25H22F3N5O/c1-14-11-15(9-10-29-14)22-19-12-16(13-30-23(19)33-32-22)24(34)31-21-8-4-6-18(21)17-5-2-3-7-20(17)25(26,27)28/h2-3,5,7,9-13,18,21H,4,6,8H2,1H3,(H,31,34)(H,30,32,33)/t18-,21+/m1/s1
InChIKeyZPOBJUXFFZVIJO-NQIIRXRSSA-N
MW465.48 g/mol
LogP5.41
Rot. Bonds4

About 3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 126612314) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID126612314
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1cc(-c2[nH]nc3ncc(C(=O)N[C@H]4CCC[C@@H]4c4ccccc4C(F)(F)F)cc23)ccn1
InChIInChI=1S/C25H22F3N5O/c1-14-11-15(9-10-29-14)22-19-12-16(13-30-23(19)33-32-22)24(34)31-21-8-4-6-18(21)17-5-2-3-7-20(17)25(26,27)28/h2-3,5,7,9-13,18,21H,4,6,8H2,1H3,(H,31,34)(H,30,32,33)/t18-,21+/m1/s1
InChIKeyZPOBJUXFFZVIJO-NQIIRXRSSA-N
XLogP5.41
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 126612314) is 3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1cc(-c2[nH]nc3ncc(C(=O)N[C@H]4CCC[C@@H]4c4ccccc4C(F)(F)F)cc23)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is ZPOBJUXFFZVIJO-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-14-11-15(9-10-29-14)22-19-12-16(13-30-23(19)33-32-22)24(34)31-21-8-4-6-18(21)17-5-2-3-7-20(17)25(26,27)28/h2-3,5,7,9-13,18,21H,4,6,8H2,1H3,(H,31,34)(H,30,32,33)/t18-,21+/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 126612314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).