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

C25H24ClF3N6O4 — CID 137479435

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

(9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 137479435) has the molecular formula C25H24ClF3N6O4 and a molecular weight of 564.95 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 137479435
• Molecular Formula: C25H24ClF3N6O4
• Molecular Weight: 564.95 g/mol
• Exact Mass: 564.15
• IUPAC Name: (9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: O=C(Nc1cc(OCC(O)CO)ncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC[C@H]1C2
• InChI: InChI=1S/C25H24ClF3N6O4/c26-18-8-19-23(33-22(18)14-3-1-4-15(7-14)25(27,28)29)35(16-5-2-6-34(19)10-16)24(38)32-20-9-21(31-13-30-20)39-12-17(37)11-36/h1,3-4,7-9,13,16-17,36-37H,2,5-6,10-12H2,(H,30,31,32,38)/t16-,17?/m0/s1
• InChIKey: LCARADMVTANCJT-BHWOMJMDSA-N
• XLogP: 3.96
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.95
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 137479435) is (9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is O=C(Nc1cc(OCC(O)CO)ncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC[C@H]1C2.

What is the InChIKey of (9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is LCARADMVTANCJT-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H24ClF3N6O4/c26-18-8-19-23(33-22(18)14-3-1-4-15(7-14)25(27,28)29)35(16-5-2-6-34(19)10-16)24(38)32-20-9-21(31-13-30-20)39-12-17(37)11-36/h1,3-4,7-9,13,16-17,36-37H,2,5-6,10-12H2,(H,30,31,32,38)/t16-,17?/m0/s1.

What are the key properties of (9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

(9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 564.95 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 137479435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).