iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate

C32H29F4IN6O3 — CID 139533110

About iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate

iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate (PubChem CID 139533110) has the molecular formula C32H29F4IN6O3 and a molecular weight of 748.52 g/mol. Its IUPAC name is iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate.

Molecular Properties

• Compound Name: iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate
• PubChem CID: 139533110
• Molecular Formula: C32H29F4IN6O3
• Molecular Weight: 748.52 g/mol
• Exact Mass: 748.13
• IUPAC Name: iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCI)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C32H29F4IN6O3/c1-4-18-7-6-8-19(5-2)26(18)43-27(22-13-24(33)29(45-3)28-21(22)9-12-42(28)31(44)46-17-37)23-16-41(11-10-25(23)40-43)30-38-14-20(15-39-30)32(34,35)36/h6-9,12-15H,4-5,10-11,16-17H2,1-3H3
• InChIKey: RVJYFAIKNSQPMP-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 87.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.52
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?

The IUPAC name of iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate (CID 139533110) is iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate.

What is the SMILES notation for iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?

The canonical SMILES for iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCI)CN(c1ncc(C(F)(F)F)cn1)CC2.

What is the InChIKey of iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?

The InChIKey is RVJYFAIKNSQPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4IN6O3/c1-4-18-7-6-8-19(5-2)26(18)43-27(22-13-24(33)29(45-3)28-21(22)9-12-42(28)31(44)46-17-37)23-16-41(11-10-25(23)40-43)30-38-14-20(15-39-30)32(34,35)36/h6-9,12-15H,4-5,10-11,16-17H2,1-3H3.

What are the key properties of iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?

iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate has a molecular weight of 748.52 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate is sourced from PubChem (CID 139533110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).