6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C38H43FN8O3S — CID 78046010

About 6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 78046010) has the molecular formula C38H43FN8O3S and a molecular weight of 710.88 g/mol. Its IUPAC name is 6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 78046010
• Molecular Formula: C38H43FN8O3S
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.32
• IUPAC Name: 6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: COC1CC2CCC(C1)N2c1nc(-c2c(C)ccc3c2c(C)nn3S(=O)(=O)c2ccc(C)cc2)nc2c1CN(c1c(F)c(C3CC3)nn1C)CC2
• InChI: InChI=1S/C38H43FN8O3S/c1-21-6-13-28(14-7-21)51(48,49)47-31-15-8-22(2)32(33(31)23(3)42-47)36-40-30-16-17-45(38-34(39)35(24-9-10-24)43-44(38)4)20-29(30)37(41-36)46-25-11-12-26(46)19-27(18-25)50-5/h6-8,13-15,24-27H,9-12,16-20H2,1-5H3
• InChIKey: VCUYRJABCSHCOO-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 111.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 78046010) is 6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COC1CC2CCC(C1)N2c1nc(-c2c(C)ccc3c2c(C)nn3S(=O)(=O)c2ccc(C)cc2)nc2c1CN(c1c(F)c(C3CC3)nn1C)CC2.

What is the InChIKey of 6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is VCUYRJABCSHCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN8O3S/c1-21-6-13-28(14-7-21)51(48,49)47-31-15-8-22(2)32(33(31)23(3)42-47)36-40-30-16-17-45(38-34(39)35(24-9-10-24)43-44(38)4)20-29(30)37(41-36)46-25-11-12-26(46)19-27(18-25)50-5/h6-8,13-15,24-27H,9-12,16-20H2,1-5H3.

What are the key properties of 6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 710.88 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-4-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 78046010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).