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

C25H23F3N6O3 — CID 118107109

IUPAC(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccnc(O[C@@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C25H23F3N6O3/c26-25(27,28)16-3-1-2-15(12-16)19-4-5-20-22(30-19)34(17-7-10-33(20)13-17)24(35)32-21-6-9-29-23(31-21)37-18-8-11-36-14-18/h1-6,9,12,17-18H,7-8,10-11,13-14H2,(H,29,31,32,35)/t17-,18+/m0/s1
InChIKeyPMAGXWVGWHBSIE-ZWKOTPCHSA-N
MW512.49 g/mol
LogP4.36
Rot. Bonds4

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

(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-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 118107109) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is (9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-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)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107109
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC Name(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccnc(O[C@@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C25H23F3N6O3/c26-25(27,28)16-3-1-2-15(12-16)19-4-5-20-22(30-19)34(17-7-10-33(20)13-17)24(35)32-21-6-9-29-23(31-21)37-18-8-11-36-14-18/h1-6,9,12,17-18H,7-8,10-11,13-14H2,(H,29,31,32,35)/t17-,18+/m0/s1
InChIKeyPMAGXWVGWHBSIE-ZWKOTPCHSA-N
XLogP4.36
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-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)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-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)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107109) is (9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-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)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-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)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccnc(O[C@@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-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 PMAGXWVGWHBSIE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c26-25(27,28)16-3-1-2-15(12-16)19-4-5-20-22(30-19)34(17-7-10-33(20)13-17)24(35)32-21-6-9-29-23(31-21)37-18-8-11-36-14-18/h1-6,9,12,17-18H,7-8,10-11,13-14H2,(H,29,31,32,35)/t17-,18+/m0/s1.
What are the key properties of (9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-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 512.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-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 118107109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).