N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide

C34H34FN3O2 — CID 75289181

IUPACN-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2CC(NC(=O)CCc1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C34H34FN3O2/c1-34-21-25-22-36-38(29-14-12-28(35)13-15-29)32(25)20-27(34)11-10-26(34)19-31(24-5-3-2-4-6-24)37-33(40)18-9-23-7-16-30(39)17-8-23/h2-8,12-17,20,22,26,31,39H,9-11,18-19,21H2,1H3,(H,37,40)
InChIKeyGGAYMPHCVSVWRL-UHFFFAOYSA-N
MW535.66 g/mol
LogP6.95
Rot. Bonds8

About N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide

N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 75289181) has the molecular formula C34H34FN3O2 and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID75289181
Molecular FormulaC34H34FN3O2
Molecular Weight535.66 g/mol
Exact Mass535.26
IUPAC NameN-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2CC(NC(=O)CCc1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C34H34FN3O2/c1-34-21-25-22-36-38(29-14-12-28(35)13-15-29)32(25)20-27(34)11-10-26(34)19-31(24-5-3-2-4-6-24)37-33(40)18-9-23-7-16-30(39)17-8-23/h2-8,12-17,20,22,26,31,39H,9-11,18-19,21H2,1H3,(H,37,40)
InChIKeyGGAYMPHCVSVWRL-UHFFFAOYSA-N
XLogP6.95
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide (CID 75289181) is N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2CC(NC(=O)CCc1ccc(O)cc1)c1ccccc1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is GGAYMPHCVSVWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O2/c1-34-21-25-22-36-38(29-14-12-28(35)13-15-29)32(25)20-27(34)11-10-26(34)19-31(24-5-3-2-4-6-24)37-33(40)18-9-23-7-16-30(39)17-8-23/h2-8,12-17,20,22,26,31,39H,9-11,18-19,21H2,1H3,(H,37,40).
What are the key properties of N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide?
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 535.66 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 75289181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).