(3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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

C39H43F4N6O9P — CID 139533197

IUPAC(3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)CC(C)(C)CCOP(=O)(O)O)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C39H43F4N6O9P/c1-6-23-9-8-10-24(7-2)32(23)49-33(28-21-47(14-12-30(28)46-49)36-44-19-25(20-45-36)39(41,42)43)27-17-29(40)35(55-5)34-26(27)11-15-48(34)37(51)57-22-56-31(50)18-38(3,4)13-16-58-59(52,53)54/h8-11,15,17,19-20H,6-7,12-14,16,18,21-22H2,1-5H3,(H2,52,53,54)
InChIKeySRLAZONARLOOIM-UHFFFAOYSA-N
MW846.77 g/mol
LogP7.54
Rot. Bonds14

About (3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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

(3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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 139533197) has the molecular formula C39H43F4N6O9P and a molecular weight of 846.77 g/mol. Its IUPAC name is (3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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(3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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 CID139533197
Molecular FormulaC39H43F4N6O9P
Molecular Weight846.77 g/mol
Exact Mass846.28
IUPAC Name(3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)CC(C)(C)CCOP(=O)(O)O)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C39H43F4N6O9P/c1-6-23-9-8-10-24(7-2)32(23)49-33(28-21-47(14-12-30(28)46-49)36-44-19-25(20-45-36)39(41,42)43)27-17-29(40)35(55-5)34-26(27)11-15-48(34)37(51)57-22-56-31(50)18-38(3,4)13-16-58-59(52,53)54/h8-11,15,17,19-20H,6-7,12-14,16,18,21-22H2,1-5H3,(H2,52,53,54)
InChIKeySRLAZONARLOOIM-UHFFFAOYSA-N
XLogP7.54
TPSA180.36 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.77
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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 (3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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 139533197) is (3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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 (3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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 (3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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)OCOC(=O)CC(C)(C)CCOP(=O)(O)O)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of (3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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 SRLAZONARLOOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F4N6O9P/c1-6-23-9-8-10-24(7-2)32(23)49-33(28-21-47(14-12-30(28)46-49)36-44-19-25(20-45-36)39(41,42)43)27-17-29(40)35(55-5)34-26(27)11-15-48(34)37(51)57-22-56-31(50)18-38(3,4)13-16-58-59(52,53)54/h8-11,15,17,19-20H,6-7,12-14,16,18,21-22H2,1-5H3,(H2,52,53,54).
What are the key properties of (3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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?
(3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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 846.77 g/mol, XLogP of 7.54, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-5-phosphonooxypentanoyl)oxymethyl 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 139533197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).