[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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone

C38H33F4IN6O2 — CID 139533158

IUPAC[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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccccc1CI)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H33F4IN6O2/c1-4-22-10-8-11-23(5-2)32(22)49-33(29-21-47(15-14-31(29)46-49)37-44-19-25(20-45-37)38(40,41)42)28-17-30(39)35(51-3)34-27(28)13-16-48(34)36(50)26-12-7-6-9-24(26)18-43/h6-13,16-17,19-20H,4-5,14-15,18,21H2,1-3H3
InChIKeyWMHRKKAVRGQAIK-UHFFFAOYSA-N
MW808.62 g/mol
LogP8.76
Rot. Bonds8

About [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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone

[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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone (PubChem CID 139533158) has the molecular formula C38H33F4IN6O2 and a molecular weight of 808.62 g/mol. Its IUPAC name is [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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone.

Molecular Properties

Compound Name[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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone
PubChem CID139533158
Molecular FormulaC38H33F4IN6O2
Molecular Weight808.62 g/mol
Exact Mass808.16
IUPAC Name[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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccccc1CI)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H33F4IN6O2/c1-4-22-10-8-11-23(5-2)32(22)49-33(29-21-47(15-14-31(29)46-49)37-44-19-25(20-45-37)38(40,41)42)28-17-30(39)35(51-3)34-27(28)13-16-48(34)36(50)26-12-7-6-9-24(26)18-43/h6-13,16-17,19-20H,4-5,14-15,18,21H2,1-3H3
InChIKeyWMHRKKAVRGQAIK-UHFFFAOYSA-N
XLogP8.76
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.62
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone?
The IUPAC name of [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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone (CID 139533158) is [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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone.
What is the SMILES notation for [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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone?
The canonical SMILES for [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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccccc1CI)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone?
The InChIKey is WMHRKKAVRGQAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F4IN6O2/c1-4-22-10-8-11-23(5-2)32(22)49-33(29-21-47(15-14-31(29)46-49)37-44-19-25(20-45-37)38(40,41)42)28-17-30(39)35(51-3)34-27(28)13-16-48(34)36(50)26-12-7-6-9-24(26)18-43/h6-13,16-17,19-20H,4-5,14-15,18,21H2,1-3H3.
What are the key properties of [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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone?
[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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone has a molecular weight of 808.62 g/mol, XLogP of 8.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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-methoxyindol-1-yl]-[2-(iodomethyl)phenyl]methanone is sourced from PubChem (CID 139533158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).