(9S)-3-methoxy-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C23H20F3N5O2 — CID 118969085

IUPAC(9S)-3-methoxy-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccncc1
InChIInChI=1S/C23H20F3N5O2/c1-33-19-12-18(14-3-2-4-15(11-14)23(24,25)26)29-21-20(19)30-10-7-17(13-30)31(21)22(32)28-16-5-8-27-9-6-16/h2-6,8-9,11-12,17H,7,10,13H2,1H3,(H,27,28,32)/t17-/m0/s1
InChIKeyXFDFDVBMWLHOON-KRWDZBQOSA-N
MW455.44 g/mol
LogP4.80
Rot. Bonds3

About (9S)-3-methoxy-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-3-methoxy-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969085) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is (9S)-3-methoxy-N-pyridin-4-yl-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)-3-methoxy-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969085
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name(9S)-3-methoxy-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccncc1
InChIInChI=1S/C23H20F3N5O2/c1-33-19-12-18(14-3-2-4-15(11-14)23(24,25)26)29-21-20(19)30-10-7-17(13-30)31(21)22(32)28-16-5-8-27-9-6-16/h2-6,8-9,11-12,17H,7,10,13H2,1H3,(H,27,28,32)/t17-/m0/s1
InChIKeyXFDFDVBMWLHOON-KRWDZBQOSA-N
XLogP4.80
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-3-methoxy-N-pyridin-4-yl-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)-3-methoxy-N-pyridin-4-yl-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)-3-methoxy-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969085) is (9S)-3-methoxy-N-pyridin-4-yl-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)-3-methoxy-N-pyridin-4-yl-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)-3-methoxy-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccncc1.
What is the InChIKey of (9S)-3-methoxy-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is XFDFDVBMWLHOON-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-33-19-12-18(14-3-2-4-15(11-14)23(24,25)26)29-21-20(19)30-10-7-17(13-30)31(21)22(32)28-16-5-8-27-9-6-16/h2-6,8-9,11-12,17H,7,10,13H2,1H3,(H,27,28,32)/t17-/m0/s1.
What are the key properties of (9S)-3-methoxy-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-3-methoxy-N-pyridin-4-yl-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 455.44 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-methoxy-N-pyridin-4-yl-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 118969085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).