4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide

C23H19F4N7O — CID 137442659

IUPAC4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(N3CCc4cn[nH]c4C3)nc12
InChIInChI=1S/C23H19F4N7O/c24-17-6-2-5-16(23(25,26)27)15(17)10-29-21-14-4-1-3-13(20(28)35)19(14)31-22(32-21)34-8-7-12-9-30-33-18(12)11-34/h1-6,9H,7-8,10-11H2,(H2,28,35)(H,30,33)(H,29,31,32)
InChIKeyQGQCWYPCDVNJLU-UHFFFAOYSA-N
MW485.45 g/mol
LogP3.78
Rot. Bonds5

About 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide

4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide (PubChem CID 137442659) has the molecular formula C23H19F4N7O and a molecular weight of 485.45 g/mol. Its IUPAC name is 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide
PubChem CID137442659
Molecular FormulaC23H19F4N7O
Molecular Weight485.45 g/mol
Exact Mass485.16
IUPAC Name4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(N3CCc4cn[nH]c4C3)nc12
InChIInChI=1S/C23H19F4N7O/c24-17-6-2-5-16(23(25,26)27)15(17)10-29-21-14-4-1-3-13(20(28)35)19(14)31-22(32-21)34-8-7-12-9-30-33-18(12)11-34/h1-6,9H,7-8,10-11H2,(H2,28,35)(H,30,33)(H,29,31,32)
InChIKeyQGQCWYPCDVNJLU-UHFFFAOYSA-N
XLogP3.78
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide?
The IUPAC name of 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide (CID 137442659) is 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide?
The canonical SMILES for 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(N3CCc4cn[nH]c4C3)nc12.
What is the InChIKey of 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide?
The InChIKey is QGQCWYPCDVNJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N7O/c24-17-6-2-5-16(23(25,26)27)15(17)10-29-21-14-4-1-3-13(20(28)35)19(14)31-22(32-21)34-8-7-12-9-30-33-18(12)11-34/h1-6,9H,7-8,10-11H2,(H2,28,35)(H,30,33)(H,29,31,32).
What are the key properties of 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide?
4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide has a molecular weight of 485.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)quinazoline-8-carboxamide is sourced from PubChem (CID 137442659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).