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

C26H24ClF3N6O3 — CID 121350677

IUPAC(9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OC2CCOCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C26H24ClF3N6O3/c27-19-13-20-23(34-22(19)15-2-1-3-16(12-15)26(28,29)30)36(17-5-9-35(20)14-17)25(37)33-21-4-8-31-24(32-21)39-18-6-10-38-11-7-18/h1-4,8,12-13,17-18H,5-7,9-11,14H2,(H,31,32,33,37)/t17-/m0/s1
InChIKeyGGQXAVDQJBOZHW-KRWDZBQOSA-N
MW560.96 g/mol
LogP5.40
Rot. Bonds4

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

(9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350677) has the molecular formula C26H24ClF3N6O3 and a molecular weight of 560.96 g/mol. Its IUPAC name is (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350677
Molecular FormulaC26H24ClF3N6O3
Molecular Weight560.96 g/mol
Exact Mass560.16
IUPAC Name(9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OC2CCOCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C26H24ClF3N6O3/c27-19-13-20-23(34-22(19)15-2-1-3-16(12-15)26(28,29)30)36(17-5-9-35(20)14-17)25(37)33-21-4-8-31-24(32-21)39-18-6-10-38-11-7-18/h1-4,8,12-13,17-18H,5-7,9-11,14H2,(H,31,32,33,37)/t17-/m0/s1
InChIKeyGGQXAVDQJBOZHW-KRWDZBQOSA-N
XLogP5.40
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.96
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350677) is (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1ccnc(OC2CCOCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is GGQXAVDQJBOZHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24ClF3N6O3/c27-19-13-20-23(34-22(19)15-2-1-3-16(12-15)26(28,29)30)36(17-5-9-35(20)14-17)25(37)33-21-4-8-31-24(32-21)39-18-6-10-38-11-7-18/h1-4,8,12-13,17-18H,5-7,9-11,14H2,(H,31,32,33,37)/t17-/m0/s1.
What are the key properties of (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 560.96 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121350677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).