(4-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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

C42H42F4N7O9P — CID 139533179

IUPAC(4-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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
SMILESCCOP(=O)(OCC)Oc1ccc(COC(=O)n2ccc3c(-c4c5c(nn4-c4c(CC)cccc4CC)CCN(c4ncc(C(F)(F)F)cn4)C5)cc(F)c(OC)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C42H42F4N7O9P/c1-6-26-11-10-12-27(7-2)36(26)52-37(31-23-50(17-16-33(31)49-52)40-47-21-28(22-48-40)42(44,45)46)30-20-32(43)39(58-5)38-29(30)15-18-51(38)41(54)59-24-25-13-14-35(34(19-25)53(55)56)62-63(57,60-8-3)61-9-4/h10-15,18-22H,6-9,16-17,23-24H2,1-5H3
InChIKeyCOTUHUGKXIHGCO-UHFFFAOYSA-N
MW895.80 g/mol
LogP9.79
Rot. Bonds15

About (4-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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 139533179) has the molecular formula C42H42F4N7O9P and a molecular weight of 895.80 g/mol. Its IUPAC name is (4-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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 CID139533179
Molecular FormulaC42H42F4N7O9P
Molecular Weight895.80 g/mol
Exact Mass895.27
IUPAC Name(4-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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
SMILESCCOP(=O)(OCC)Oc1ccc(COC(=O)n2ccc3c(-c4c5c(nn4-c4c(CC)cccc4CC)CCN(c4ncc(C(F)(F)F)cn4)C5)cc(F)c(OC)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C42H42F4N7O9P/c1-6-26-11-10-12-27(7-2)36(26)52-37(31-23-50(17-16-33(31)49-52)40-47-21-28(22-48-40)42(44,45)46)30-20-32(43)39(58-5)38-29(30)15-18-51(38)41(54)59-24-25-13-14-35(34(19-25)53(55)56)62-63(57,60-8-3)61-9-4/h10-15,18-22H,6-9,16-17,23-24H2,1-5H3
InChIKeyCOTUHUGKXIHGCO-UHFFFAOYSA-N
XLogP9.79
TPSA175.20 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.80
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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 139533179) is (4-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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 CCOP(=O)(OCC)Oc1ccc(COC(=O)n2ccc3c(-c4c5c(nn4-c4c(CC)cccc4CC)CCN(c4ncc(C(F)(F)F)cn4)C5)cc(F)c(OC)c32)cc1[N+](=O)[O-].
What is the InChIKey of (4-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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 COTUHUGKXIHGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F4N7O9P/c1-6-26-11-10-12-27(7-2)36(26)52-37(31-23-50(17-16-33(31)49-52)40-47-21-28(22-48-40)42(44,45)46)30-20-32(43)39(58-5)38-29(30)15-18-51(38)41(54)59-24-25-13-14-35(34(19-25)53(55)56)62-63(57,60-8-3)61-9-4/h10-15,18-22H,6-9,16-17,23-24H2,1-5H3.
What are the key properties of (4-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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 895.80 g/mol, XLogP of 9.79, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diethoxyphosphoryloxy-3-nitrophenyl)methyl 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 139533179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).