(3-nitro-4-phosphonooxyphenyl)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

C38H34F4N7O9P — CID 139533098

IUPAC(3-nitro-4-phosphonooxyphenyl)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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCc1ccc(OP(=O)(O)O)c([N+](=O)[O-])c1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H34F4N7O9P/c1-4-22-7-6-8-23(5-2)32(22)48-33(27-19-46(13-12-29(27)45-48)36-43-17-24(18-44-36)38(40,41)42)26-16-28(39)35(56-3)34-25(26)11-14-47(34)37(50)57-20-21-9-10-31(58-59(53,54)55)30(15-21)49(51)52/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H2,53,54,55)
InChIKeyLAPFMOURBCEPKE-UHFFFAOYSA-N
MW839.70 g/mol
LogP7.70
Rot. Bonds11

About (3-nitro-4-phosphonooxyphenyl)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

(3-nitro-4-phosphonooxyphenyl)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 139533098) has the molecular formula C38H34F4N7O9P and a molecular weight of 839.70 g/mol. Its IUPAC name is (3-nitro-4-phosphonooxyphenyl)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(3-nitro-4-phosphonooxyphenyl)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 CID139533098
Molecular FormulaC38H34F4N7O9P
Molecular Weight839.70 g/mol
Exact Mass839.21
IUPAC Name(3-nitro-4-phosphonooxyphenyl)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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCc1ccc(OP(=O)(O)O)c([N+](=O)[O-])c1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H34F4N7O9P/c1-4-22-7-6-8-23(5-2)32(22)48-33(27-19-46(13-12-29(27)45-48)36-43-17-24(18-44-36)38(40,41)42)26-16-28(39)35(56-3)34-25(26)11-14-47(34)37(50)57-20-21-9-10-31(58-59(53,54)55)30(15-21)49(51)52/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H2,53,54,55)
InChIKeyLAPFMOURBCEPKE-UHFFFAOYSA-N
XLogP7.70
TPSA197.20 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.70
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 (3-nitro-4-phosphonooxyphenyl)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 (3-nitro-4-phosphonooxyphenyl)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 139533098) is (3-nitro-4-phosphonooxyphenyl)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 (3-nitro-4-phosphonooxyphenyl)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 (3-nitro-4-phosphonooxyphenyl)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 CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCc1ccc(OP(=O)(O)O)c([N+](=O)[O-])c1)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of (3-nitro-4-phosphonooxyphenyl)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 LAPFMOURBCEPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F4N7O9P/c1-4-22-7-6-8-23(5-2)32(22)48-33(27-19-46(13-12-29(27)45-48)36-43-17-24(18-44-36)38(40,41)42)26-16-28(39)35(56-3)34-25(26)11-14-47(34)37(50)57-20-21-9-10-31(58-59(53,54)55)30(15-21)49(51)52/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H2,53,54,55).
What are the key properties of (3-nitro-4-phosphonooxyphenyl)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?
(3-nitro-4-phosphonooxyphenyl)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 839.70 g/mol, XLogP of 7.70, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-4-phosphonooxyphenyl)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 139533098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).