[4-(phosphonooxymethyl)benzoyl]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

C40H37F4N6O9P — CID 139533252

IUPAC[4-(phosphonooxymethyl)benzoyl]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)c1ccc(COP(=O)(O)O)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C40H37F4N6O9P/c1-4-24-7-6-8-25(5-2)33(24)50-34(30-20-48(15-14-32(30)47-50)38-45-18-27(19-46-38)40(42,43)44)29-17-31(41)36(56-3)35-28(29)13-16-49(35)39(52)58-22-57-37(51)26-11-9-23(10-12-26)21-59-60(53,54)55/h6-13,16-19H,4-5,14-15,20-22H2,1-3H3,(H2,53,54,55)
InChIKeyROJUIMOOQCMFBC-UHFFFAOYSA-N
MW852.73 g/mol
LogP7.55
Rot. Bonds12

About [4-(phosphonooxymethyl)benzoyl]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

[4-(phosphonooxymethyl)benzoyl]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 139533252) has the molecular formula C40H37F4N6O9P and a molecular weight of 852.73 g/mol. Its IUPAC name is [4-(phosphonooxymethyl)benzoyl]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[4-(phosphonooxymethyl)benzoyl]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 CID139533252
Molecular FormulaC40H37F4N6O9P
Molecular Weight852.73 g/mol
Exact Mass852.23
IUPAC Name[4-(phosphonooxymethyl)benzoyl]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)c1ccc(COP(=O)(O)O)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C40H37F4N6O9P/c1-4-24-7-6-8-25(5-2)33(24)50-34(30-20-48(15-14-32(30)47-50)38-45-18-27(19-46-38)40(42,43)44)29-17-31(41)36(56-3)35-28(29)13-16-49(35)39(52)58-22-57-37(51)26-11-9-23(10-12-26)21-59-60(53,54)55/h6-13,16-19H,4-5,14-15,20-22H2,1-3H3,(H2,53,54,55)
InChIKeyROJUIMOOQCMFBC-UHFFFAOYSA-N
XLogP7.55
TPSA180.36 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.73
LogP ≤ 57.55
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(phosphonooxymethyl)benzoyl]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 [4-(phosphonooxymethyl)benzoyl]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 139533252) is [4-(phosphonooxymethyl)benzoyl]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 [4-(phosphonooxymethyl)benzoyl]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 [4-(phosphonooxymethyl)benzoyl]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)c1ccc(COP(=O)(O)O)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [4-(phosphonooxymethyl)benzoyl]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 ROJUIMOOQCMFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F4N6O9P/c1-4-24-7-6-8-25(5-2)33(24)50-34(30-20-48(15-14-32(30)47-50)38-45-18-27(19-46-38)40(42,43)44)29-17-31(41)36(56-3)35-28(29)13-16-49(35)39(52)58-22-57-37(51)26-11-9-23(10-12-26)21-59-60(53,54)55/h6-13,16-19H,4-5,14-15,20-22H2,1-3H3,(H2,53,54,55).
What are the key properties of [4-(phosphonooxymethyl)benzoyl]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?
[4-(phosphonooxymethyl)benzoyl]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 852.73 g/mol, XLogP of 7.55, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phosphonooxymethyl)benzoyl]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 139533252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).