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

C35H33F7N4O — CID 137352701

IUPAC4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-6-fluoro-7-methoxy-1H-indole
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C35H33F7N4O/c1-6-19-9-8-10-20(7-2)29(19)46-30(24-16-27(36)31(47-5)28-23(24)13-14-43-28)25-18-45(33(3,4)32(25)44-46)17-21-11-12-22(34(37,38)39)15-26(21)35(40,41)42/h8-16,43H,6-7,17-18H2,1-5H3
InChIKeyRJKLDHADHMFIMR-UHFFFAOYSA-N
MW658.66 g/mol
LogP9.58
Rot. Bonds7

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

4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-6-fluoro-7-methoxy-1H-indole (PubChem CID 137352701) has the molecular formula C35H33F7N4O and a molecular weight of 658.66 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]-6-fluoro-7-methoxy-1H-indole.

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]-6-fluoro-7-methoxy-1H-indole
PubChem CID137352701
Molecular FormulaC35H33F7N4O
Molecular Weight658.66 g/mol
Exact Mass658.25
IUPAC Name4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-6-fluoro-7-methoxy-1H-indole
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C35H33F7N4O/c1-6-19-9-8-10-20(7-2)29(19)46-30(24-16-27(36)31(47-5)28-23(24)13-14-43-28)25-18-45(33(3,4)32(25)44-46)17-21-11-12-22(34(37,38)39)15-26(21)35(40,41)42/h8-16,43H,6-7,17-18H2,1-5H3
InChIKeyRJKLDHADHMFIMR-UHFFFAOYSA-N
XLogP9.58
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-6-fluoro-7-methoxy-1H-indole with MolForge

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Related Compounds

5-(6-Fluoro-1-methoxy-9-methylcarbazol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile
CID 44231595
2,10-Difluoro-6-methoxy-12-(pyrrolidin-1-ylmethyl)-5,7-dihydroindolo[2,3-b]carbazole
CID 70812255
6-fluoro-1-methoxy-9-methyl-4-(4,5,6,7-tetrahydro-1H-indazol-5-yl)carbazole
CID 91381156
7-fluoro-5-(1H-indol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one
CID 124127117
2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline
CID 126565190
2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 137034028
N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137088520
3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole
CID 137088524
3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
CID 137088656
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole
CID 137088878
4-(3-fluoro-5-methoxyphenyl)-2-[3-(5-methoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole
CID 137113612
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole
CID 137113621

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]-6-fluoro-7-methoxy-1H-indole?
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]-6-fluoro-7-methoxy-1H-indole (CID 137352701) is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-6-fluoro-7-methoxy-1H-indole.
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]-6-fluoro-7-methoxy-1H-indole?
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]-6-fluoro-7-methoxy-1H-indole is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3[nH]ccc13)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]-6-fluoro-7-methoxy-1H-indole?
The InChIKey is RJKLDHADHMFIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F7N4O/c1-6-19-9-8-10-20(7-2)29(19)46-30(24-16-27(36)31(47-5)28-23(24)13-14-43-28)25-18-45(33(3,4)32(25)44-46)17-21-11-12-22(34(37,38)39)15-26(21)35(40,41)42/h8-16,43H,6-7,17-18H2,1-5H3.
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]-6-fluoro-7-methoxy-1H-indole?
4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-6-fluoro-7-methoxy-1H-indole has a molecular weight of 658.66 g/mol, XLogP of 9.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]-6-fluoro-7-methoxy-1H-indole is sourced from PubChem (CID 137352701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).