2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol

C35H30F4N4O2 — CID 24957991

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol
SMILESCOc1ccc(Cn2cc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccc(N4CCCC4)cc32)cc1
InChIInChI=1S/C35H30F4N4O2/c1-45-29-12-4-23(5-13-29)21-42-22-31(30-14-11-28(19-33(30)42)41-16-2-3-17-41)34(44,35(37,38)39)25-6-15-32-24(18-25)20-40-43(32)27-9-7-26(36)8-10-27/h4-15,18-20,22,44H,2-3,16-17,21H2,1H3
InChIKeySGKZHNOQRKXIJS-UHFFFAOYSA-N
MW614.64 g/mol
LogP7.57
Rot. Bonds7

About 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol (PubChem CID 24957991) has the molecular formula C35H30F4N4O2 and a molecular weight of 614.64 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol
PubChem CID24957991
Molecular FormulaC35H30F4N4O2
Molecular Weight614.64 g/mol
Exact Mass614.23
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol
SMILESCOc1ccc(Cn2cc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccc(N4CCCC4)cc32)cc1
InChIInChI=1S/C35H30F4N4O2/c1-45-29-12-4-23(5-13-29)21-42-22-31(30-14-11-28(19-33(30)42)41-16-2-3-17-41)34(44,35(37,38)39)25-6-15-32-24(18-25)20-40-43(32)27-9-7-26(36)8-10-27/h4-15,18-20,22,44H,2-3,16-17,21H2,1H3
InChIKeySGKZHNOQRKXIJS-UHFFFAOYSA-N
XLogP7.57
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol (CID 24957991) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol is COc1ccc(Cn2cc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccc(N4CCCC4)cc32)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol?
The InChIKey is SGKZHNOQRKXIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F4N4O2/c1-45-29-12-4-23(5-13-29)21-42-22-31(30-14-11-28(19-33(30)42)41-16-2-3-17-41)34(44,35(37,38)39)25-6-15-32-24(18-25)20-40-43(32)27-9-7-26(36)8-10-27/h4-15,18-20,22,44H,2-3,16-17,21H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol has a molecular weight of 614.64 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol is sourced from PubChem (CID 24957991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).