5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C26H23F3N8O — CID 121359525

IUPAC5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cn(C)nc4C(F)(F)F)ccn2)C2CCN3C2)ccn1
InChIInChI=1S/C26H23F3N8O/c1-15-11-17(6-8-30-15)20-3-4-21-24(32-20)37(18-7-10-36(21)13-18)25(38)33-22-12-16(5-9-31-22)19-14-35(2)34-23(19)26(27,28)29/h3-6,8-9,11-12,14,18H,7,10,13H2,1-2H3,(H,31,33,38)
InChIKeyNGSVGOFVIPAYGE-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.90
Rot. Bonds3

About 5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121359525) has the molecular formula C26H23F3N8O and a molecular weight of 520.52 g/mol. Its IUPAC name is 5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121359525
Molecular FormulaC26H23F3N8O
Molecular Weight520.52 g/mol
Exact Mass520.19
IUPAC Name5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cn(C)nc4C(F)(F)F)ccn2)C2CCN3C2)ccn1
InChIInChI=1S/C26H23F3N8O/c1-15-11-17(6-8-30-15)20-3-4-21-24(32-20)37(18-7-10-36(21)13-18)25(38)33-22-12-16(5-9-31-22)19-14-35(2)34-23(19)26(27,28)29/h3-6,8-9,11-12,14,18H,7,10,13H2,1-2H3,(H,31,33,38)
InChIKeyNGSVGOFVIPAYGE-UHFFFAOYSA-N
XLogP4.90
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of 5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121359525) is 5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for 5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for 5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cn(C)nc4C(F)(F)F)ccn2)C2CCN3C2)ccn1.
What is the InChIKey of 5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is NGSVGOFVIPAYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O/c1-15-11-17(6-8-30-15)20-3-4-21-24(32-20)37(18-7-10-36(21)13-18)25(38)33-22-12-16(5-9-31-22)19-14-35(2)34-23(19)26(27,28)29/h3-6,8-9,11-12,14,18H,7,10,13H2,1-2H3,(H,31,33,38).
What are the key properties of 5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 520.52 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-4-pyridinyl)-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121359525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).