[2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate

C43H45F4N6O6P — CID 139533063

IUPAC[2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)CC(C)(C)c1c(C)cc(C)cc1OP(=O)(O)O)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C43H45F4N6O6P/c1-8-26-11-10-12-27(9-2)37(26)53-38(31-23-51(15-14-33(31)50-53)41-48-21-28(22-49-41)43(45,46)47)30-19-32(44)40(58-7)39-29(30)13-16-52(39)35(54)20-42(5,6)36-25(4)17-24(3)18-34(36)59-60(55,56)57/h10-13,16-19,21-22H,8-9,14-15,20,23H2,1-7H3,(H2,55,56,57)
InChIKeyNBVMCKGNQRYVBU-UHFFFAOYSA-N
MW848.83 g/mol
LogP9.23
Rot. Bonds11

About [2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate

[2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate (PubChem CID 139533063) has the molecular formula C43H45F4N6O6P and a molecular weight of 848.83 g/mol. Its IUPAC name is [2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate
PubChem CID139533063
Molecular FormulaC43H45F4N6O6P
Molecular Weight848.83 g/mol
Exact Mass848.31
IUPAC Name[2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)CC(C)(C)c1c(C)cc(C)cc1OP(=O)(O)O)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C43H45F4N6O6P/c1-8-26-11-10-12-27(9-2)37(26)53-38(31-23-51(15-14-33(31)50-53)41-48-21-28(22-49-41)43(45,46)47)30-19-32(44)40(58-7)39-29(30)13-16-52(39)35(54)20-42(5,6)36-25(4)17-24(3)18-34(36)59-60(55,56)57/h10-13,16-19,21-22H,8-9,14-15,20,23H2,1-7H3,(H2,55,56,57)
InChIKeyNBVMCKGNQRYVBU-UHFFFAOYSA-N
XLogP9.23
TPSA144.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.83
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate?
The IUPAC name of [2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate (CID 139533063) is [2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate.
What is the SMILES notation for [2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate?
The canonical SMILES for [2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)CC(C)(C)c1c(C)cc(C)cc1OP(=O)(O)O)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate?
The InChIKey is NBVMCKGNQRYVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F4N6O6P/c1-8-26-11-10-12-27(9-2)37(26)53-38(31-23-51(15-14-33(31)50-53)41-48-21-28(22-49-41)43(45,46)47)30-19-32(44)40(58-7)39-29(30)13-16-52(39)35(54)20-42(5,6)36-25(4)17-24(3)18-34(36)59-60(55,56)57/h10-13,16-19,21-22H,8-9,14-15,20,23H2,1-7H3,(H2,55,56,57).
What are the key properties of [2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate?
[2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate has a molecular weight of 848.83 g/mol, XLogP of 9.23, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[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-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate is sourced from PubChem (CID 139533063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).