[2-(chloromethyl)-4-fluorophenyl]-[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]methanone

C38H32ClF5N6O2 — CID 139533120

IUPAC[2-(chloromethyl)-4-fluorophenyl]-[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]methanone
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccc(F)cc1CCl)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H32ClF5N6O2/c1-4-21-7-6-8-22(5-2)32(21)50-33(29-20-48(13-12-31(29)47-50)37-45-18-24(19-46-37)38(42,43)44)28-16-30(41)35(52-3)34-27(28)11-14-49(34)36(51)26-10-9-25(40)15-23(26)17-39/h6-11,14-16,18-19H,4-5,12-13,17,20H2,1-3H3
InChIKeyPKEYHAQSPRDSGF-UHFFFAOYSA-N
MW735.16 g/mol
LogP8.70
Rot. Bonds8

About [2-(chloromethyl)-4-fluorophenyl]-[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]methanone

[2-(chloromethyl)-4-fluorophenyl]-[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]methanone (PubChem CID 139533120) has the molecular formula C38H32ClF5N6O2 and a molecular weight of 735.16 g/mol. Its IUPAC name is [2-(chloromethyl)-4-fluorophenyl]-[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]methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-4-fluorophenyl]-[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]methanone
PubChem CID139533120
Molecular FormulaC38H32ClF5N6O2
Molecular Weight735.16 g/mol
Exact Mass734.22
IUPAC Name[2-(chloromethyl)-4-fluorophenyl]-[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]methanone
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccc(F)cc1CCl)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H32ClF5N6O2/c1-4-21-7-6-8-22(5-2)32(21)50-33(29-20-48(13-12-31(29)47-50)37-45-18-24(19-46-37)38(42,43)44)28-16-30(41)35(52-3)34-27(28)11-14-49(34)36(51)26-10-9-25(40)15-23(26)17-39/h6-11,14-16,18-19H,4-5,12-13,17,20H2,1-3H3
InChIKeyPKEYHAQSPRDSGF-UHFFFAOYSA-N
XLogP8.70
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.16
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(chloromethyl)-4-fluorophenyl]-[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]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-4-fluorophenyl]-[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]methanone?
The IUPAC name of [2-(chloromethyl)-4-fluorophenyl]-[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]methanone (CID 139533120) is [2-(chloromethyl)-4-fluorophenyl]-[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]methanone.
What is the SMILES notation for [2-(chloromethyl)-4-fluorophenyl]-[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]methanone?
The canonical SMILES for [2-(chloromethyl)-4-fluorophenyl]-[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]methanone is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccc(F)cc1CCl)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [2-(chloromethyl)-4-fluorophenyl]-[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]methanone?
The InChIKey is PKEYHAQSPRDSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32ClF5N6O2/c1-4-21-7-6-8-22(5-2)32(21)50-33(29-20-48(13-12-31(29)47-50)37-45-18-24(19-46-37)38(42,43)44)28-16-30(41)35(52-3)34-27(28)11-14-49(34)36(51)26-10-9-25(40)15-23(26)17-39/h6-11,14-16,18-19H,4-5,12-13,17,20H2,1-3H3.
What are the key properties of [2-(chloromethyl)-4-fluorophenyl]-[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]methanone?
[2-(chloromethyl)-4-fluorophenyl]-[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]methanone has a molecular weight of 735.16 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-4-fluorophenyl]-[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]methanone is sourced from PubChem (CID 139533120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).