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

C24H24F3N7O4 — CID 140938705

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

N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 140938705) has the molecular formula C24H24F3N7O4 and a molecular weight of 531.50 g/mol. Its IUPAC name is N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 140938705
• Molecular Formula: C24H24F3N7O4
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC(C1)N2C(=O)Nc1cnc(OC[C@H](O)CO)nc1
• InChI: InChI=1S/C24H24F3N7O4/c1-13-19-21(32-20(30-13)14-3-2-4-15(7-14)24(25,26)27)34(17-5-6-33(19)10-17)23(37)31-16-8-28-22(29-9-16)38-12-18(36)11-35/h2-4,7-9,17-18,35-36H,5-6,10-12H2,1H3,(H,31,37)/t17?,18-/m1/s1
• InChIKey: OJGGVHDTZPZLKF-QRWMCTBCSA-N
• XLogP: 2.62
• TPSA: 136.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 140938705) is N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The canonical SMILES for N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC(C1)N2C(=O)Nc1cnc(OC[C@H](O)CO)nc1.

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

The InChIKey is OJGGVHDTZPZLKF-QRWMCTBCSA-N. The full InChI is InChI=1S/C24H24F3N7O4/c1-13-19-21(32-20(30-13)14-3-2-4-15(7-14)24(25,26)27)34(17-5-6-33(19)10-17)23(37)31-16-8-28-22(29-9-16)38-12-18(36)11-35/h2-4,7-9,17-18,35-36H,5-6,10-12H2,1H3,(H,31,37)/t17?,18-/m1/s1.

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

N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 531.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 140938705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).