(9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C24H22F3N5O2 — CID 118969021

IUPAC(9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1ccc(C)nc1NC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H22F3N5O2/c1-14-6-9-20(34-2)21(28-14)30-23(33)32-17-10-11-31(13-17)19-8-7-18(29-22(19)32)15-4-3-5-16(12-15)24(25,26)27/h3-9,12,17H,10-11,13H2,1-2H3,(H,28,30,33)/t17-/m0/s1
InChIKeyLPOJEWYJEQHVSJ-KRWDZBQOSA-N
MW469.47 g/mol
LogP5.11
Rot. Bonds3

About (9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969021) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is (9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969021
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name(9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1ccc(C)nc1NC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H22F3N5O2/c1-14-6-9-20(34-2)21(28-14)30-23(33)32-17-10-11-31(13-17)19-8-7-18(29-22(19)32)15-4-3-5-16(12-15)24(25,26)27/h3-9,12,17H,10-11,13H2,1-2H3,(H,28,30,33)/t17-/m0/s1
InChIKeyLPOJEWYJEQHVSJ-KRWDZBQOSA-N
XLogP5.11
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-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 (9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969021) is (9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1ccc(C)nc1NC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is LPOJEWYJEQHVSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-14-6-9-20(34-2)21(28-14)30-23(33)32-17-10-11-31(13-17)19-8-7-18(29-22(19)32)15-4-3-5-16(12-15)24(25,26)27/h3-9,12,17H,10-11,13H2,1-2H3,(H,28,30,33)/t17-/m0/s1.
What are the key properties of (9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 469.47 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).