(9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C23H20F3N5O — CID 86293380

IUPAC(9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccncc1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC[C@@H]1C2
InChIInChI=1S/C23H20F3N5O/c24-23(25,26)16-4-1-3-15(13-16)19-6-7-20-21(29-19)31(18-5-2-12-30(20)14-18)22(32)28-17-8-10-27-11-9-17/h1,3-4,6-11,13,18H,2,5,12,14H2,(H,27,28,32)/t18-/m1/s1
InChIKeyCGKSHIJUQHAKSW-GOSISDBHSA-N
MW439.44 g/mol
LogP5.18
Rot. Bonds2

About (9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 86293380) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is (9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID86293380
Molecular FormulaC23H20F3N5O
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC Name(9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccncc1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC[C@@H]1C2
InChIInChI=1S/C23H20F3N5O/c24-23(25,26)16-4-1-3-15(13-16)19-6-7-20-21(29-19)31(18-5-2-12-30(20)14-18)22(32)28-17-8-10-27-11-9-17/h1,3-4,6-11,13,18H,2,5,12,14H2,(H,27,28,32)/t18-/m1/s1
InChIKeyCGKSHIJUQHAKSW-GOSISDBHSA-N
XLogP5.18
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 86293380) is (9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccncc1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC[C@@H]1C2.
What is the InChIKey of (9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is CGKSHIJUQHAKSW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H20F3N5O/c24-23(25,26)16-4-1-3-15(13-16)19-6-7-20-21(29-19)31(18-5-2-12-30(20)14-18)22(32)28-17-8-10-27-11-9-17/h1,3-4,6-11,13,18H,2,5,12,14H2,(H,27,28,32)/t18-/m1/s1.
What are the key properties of (9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 439.44 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 86293380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).