6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C29H36F2N8O — CID 71240447

About 6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 71240447) has the molecular formula C29H36F2N8O and a molecular weight of 550.66 g/mol. Its IUPAC name is 6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 71240447
• Molecular Formula: C29H36F2N8O
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.30
• IUPAC Name: 6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: COC1CCN(c2nc(-c3c(C)ccc4n[nH]c(C)c34)nc3c2CN(c2cc(C(F)F)nn2C)CC3)CC1(C)C
• InChI: InChI=1S/C29H36F2N8O/c1-16-7-8-20-25(17(2)34-35-20)24(16)27-32-19-9-11-38(23-13-21(26(30)31)36-37(23)5)14-18(19)28(33-27)39-12-10-22(40-6)29(3,4)15-39/h7-8,13,22,26H,9-12,14-15H2,1-6H3,(H,34,35)
• InChIKey: HMAYENWOFKGIKF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 87.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 71240447) is 6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COC1CCN(c2nc(-c3c(C)ccc4n[nH]c(C)c34)nc3c2CN(c2cc(C(F)F)nn2C)CC3)CC1(C)C.

What is the InChIKey of 6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is HMAYENWOFKGIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8O/c1-16-7-8-20-25(17(2)34-35-20)24(16)27-32-19-9-11-38(23-13-21(26(30)31)36-37(23)5)14-18(19)28(33-27)39-12-10-22(40-6)29(3,4)15-39/h7-8,13,22,26H,9-12,14-15H2,1-6H3,(H,34,35).

What are the key properties of 6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 550.66 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-2-(3,5-dimethyl-2H-indazol-4-yl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 71240447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).