N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

C27H24F3N7O — CID 134254376

IUPACN-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCn1nccc1-c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC2CC3)n1
InChIInChI=1S/C27H24F3N7O/c1-35-22(10-13-31-35)21-6-3-7-24(32-21)34-26(38)37-19-11-14-36(15-12-19)23-9-8-20(33-25(23)37)17-4-2-5-18(16-17)27(28,29)30/h2-10,13,16,19H,11-12,14-15H2,1H3,(H,32,34,38)
InChIKeyQCBNTLLWSHTPSK-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.58
Rot. Bonds3

About N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 134254376) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID134254376
Molecular FormulaC27H24F3N7O
Molecular Weight519.53 g/mol
Exact Mass519.20
IUPAC NameN-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCn1nccc1-c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC2CC3)n1
InChIInChI=1S/C27H24F3N7O/c1-35-22(10-13-31-35)21-6-3-7-24(32-21)34-26(38)37-19-11-14-36(15-12-19)23-9-8-20(33-25(23)37)17-4-2-5-18(16-17)27(28,29)30/h2-10,13,16,19H,11-12,14-15H2,1H3,(H,32,34,38)
InChIKeyQCBNTLLWSHTPSK-UHFFFAOYSA-N
XLogP5.58
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 134254376) is N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is Cn1nccc1-c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC2CC3)n1.
What is the InChIKey of N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is QCBNTLLWSHTPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c1-35-22(10-13-31-35)21-6-3-7-24(32-21)34-26(38)37-19-11-14-36(15-12-19)23-9-8-20(33-25(23)37)17-4-2-5-18(16-17)27(28,29)30/h2-10,13,16,19H,11-12,14-15H2,1H3,(H,32,34,38).
What are the key properties of N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 134254376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).