4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid

C42H38F7N4O6P — CID 139533187

IUPAC4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1cc(Cc1ccc(OP(=O)(O)O)cc1)n3C(=O)O)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C42H38F7N4O6P/c1-5-24-8-7-9-25(6-2)35(24)53-36(32-22-51(40(3,4)38(32)50-53)21-26-12-13-27(41(44,45)46)19-33(26)42(47,48)49)30-16-17-34(43)37-31(30)20-28(52(37)39(54)55)18-23-10-14-29(15-11-23)59-60(56,57)58/h7-17,19-20H,5-6,18,21-22H2,1-4H3,(H,54,55)(H2,56,57,58)
InChIKeyAMWXGQJKLPRTMM-UHFFFAOYSA-N
MW858.75 g/mol
LogP10.63
Rot. Bonds10

About 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid

4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid (PubChem CID 139533187) has the molecular formula C42H38F7N4O6P and a molecular weight of 858.75 g/mol. Its IUPAC name is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid
PubChem CID139533187
Molecular FormulaC42H38F7N4O6P
Molecular Weight858.75 g/mol
Exact Mass858.24
IUPAC Name4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1cc(Cc1ccc(OP(=O)(O)O)cc1)n3C(=O)O)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C42H38F7N4O6P/c1-5-24-8-7-9-25(6-2)35(24)53-36(32-22-51(40(3,4)38(32)50-53)21-26-12-13-27(41(44,45)46)19-33(26)42(47,48)49)30-16-17-34(43)37-31(30)20-28(52(37)39(54)55)18-23-10-14-29(15-11-23)59-60(56,57)58/h7-17,19-20H,5-6,18,21-22H2,1-4H3,(H,54,55)(H2,56,57,58)
InChIKeyAMWXGQJKLPRTMM-UHFFFAOYSA-N
XLogP10.63
TPSA130.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.75
LogP ≤ 510.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid?
The IUPAC name of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid (CID 139533187) is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid?
The canonical SMILES for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1cc(Cc1ccc(OP(=O)(O)O)cc1)n3C(=O)O)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.
What is the InChIKey of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid?
The InChIKey is AMWXGQJKLPRTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F7N4O6P/c1-5-24-8-7-9-25(6-2)35(24)53-36(32-22-51(40(3,4)38(32)50-53)21-26-12-13-27(41(44,45)46)19-33(26)42(47,48)49)30-16-17-34(43)37-31(30)20-28(52(37)39(54)55)18-23-10-14-29(15-11-23)59-60(56,57)58/h7-17,19-20H,5-6,18,21-22H2,1-4H3,(H,54,55)(H2,56,57,58).
What are the key properties of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid?
4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid has a molecular weight of 858.75 g/mol, XLogP of 10.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-2-[(4-phosphonooxyphenyl)methyl]indole-1-carboxylic acid is sourced from PubChem (CID 139533187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).