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

C24H22ClF3N6O4 — CID 121359116

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

4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121359116) has the molecular formula C24H22ClF3N6O4 and a molecular weight of 550.93 g/mol. Its IUPAC name is 4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-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: 4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 121359116
• Molecular Formula: C24H22ClF3N6O4
• Molecular Weight: 550.93 g/mol
• Exact Mass: 550.13
• IUPAC Name: 4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: O=C(Nc1nccc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2
• InChI: InChI=1S/C24H22ClF3N6O4/c25-17-9-18-21(31-20(17)13-2-1-3-14(8-13)24(26,27)28)34(15-5-7-33(18)10-15)23(37)32-22-29-6-4-19(30-22)38-12-16(36)11-35/h1-4,6,8-9,15-16,35-36H,5,7,10-12H2,(H,29,30,32,37)/t15?,16-/m1/s1
• InChIKey: BNKXSOOBZIOMHF-OEMAIJDKSA-N
• XLogP: 3.57
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.93
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-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 4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121359116) is 4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-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 4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-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 4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1nccc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2.

What is the InChIKey of 4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The InChIKey is BNKXSOOBZIOMHF-OEMAIJDKSA-N. The full InChI is InChI=1S/C24H22ClF3N6O4/c25-17-9-18-21(31-20(17)13-2-1-3-14(8-13)24(26,27)28)34(15-5-7-33(18)10-15)23(37)32-22-29-6-4-19(30-22)38-12-16(36)11-35/h1-4,6,8-9,15-16,35-36H,5,7,10-12H2,(H,29,30,32,37)/t15?,16-/m1/s1.

What are the key properties of 4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-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 550.93 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-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 121359116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).