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

C25H20F6N6O — CID 135306823

IUPACN-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCN1CC(NC(=O)c2cnc3n[nH]c(-c4ccnc(C(F)(F)F)c4)c3c2)C(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C25H20F6N6O/c1-37-11-17(15-4-2-3-5-18(15)24(26,27)28)19(12-37)34-23(38)14-8-16-21(35-36-22(16)33-10-14)13-6-7-32-20(9-13)25(29,30)31/h2-10,17,19H,11-12H2,1H3,(H,34,38)(H,33,35,36)
InChIKeyJVZCUESKPVQAFJ-UHFFFAOYSA-N
MW534.46 g/mol
LogP4.89
Rot. Bonds4

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

N-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 135306823) has the molecular formula C25H20F6N6O and a molecular weight of 534.46 g/mol. Its IUPAC name is N-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID135306823
Molecular FormulaC25H20F6N6O
Molecular Weight534.46 g/mol
Exact Mass534.16
IUPAC NameN-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCN1CC(NC(=O)c2cnc3n[nH]c(-c4ccnc(C(F)(F)F)c4)c3c2)C(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C25H20F6N6O/c1-37-11-17(15-4-2-3-5-18(15)24(26,27)28)19(12-37)34-23(38)14-8-16-21(35-36-22(16)33-10-14)13-6-7-32-20(9-13)25(29,30)31/h2-10,17,19H,11-12H2,1H3,(H,34,38)(H,33,35,36)
InChIKeyJVZCUESKPVQAFJ-UHFFFAOYSA-N
XLogP4.89
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 135306823) is N-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide is CN1CC(NC(=O)c2cnc3n[nH]c(-c4ccnc(C(F)(F)F)c4)c3c2)C(c2ccccc2C(F)(F)F)C1.
What is the InChIKey of N-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is JVZCUESKPVQAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N6O/c1-37-11-17(15-4-2-3-5-18(15)24(26,27)28)19(12-37)34-23(38)14-8-16-21(35-36-22(16)33-10-14)13-6-7-32-20(9-13)25(29,30)31/h2-10,17,19H,11-12H2,1H3,(H,34,38)(H,33,35,36).
What are the key properties of N-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 534.46 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135306823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).