N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide

C33H32FN3O2 — CID 68789003

IUPACN-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide
SMILESC[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)Cc2cccc(O)c2)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C33H32FN3O2/c1-21-29-20-35-37(27-14-12-26(34)13-15-27)31(29)19-25-11-10-24(33(21)25)18-30(23-7-3-2-4-8-23)36-32(39)17-22-6-5-9-28(38)16-22/h2-9,12-16,20-21,24,30,38H,10-11,17-19H2,1H3,(H,36,39)/t21-,24+,30?/m0/s1
InChIKeyZURHBGMVXQYNSZ-LWGYQOPOSA-N
MW521.64 g/mol
LogP6.57
Rot. Bonds7

About N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide

N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide (PubChem CID 68789003) has the molecular formula C33H32FN3O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide
PubChem CID68789003
Molecular FormulaC33H32FN3O2
Molecular Weight521.64 g/mol
Exact Mass521.25
IUPAC NameN-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide
SMILESC[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)Cc2cccc(O)c2)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C33H32FN3O2/c1-21-29-20-35-37(27-14-12-26(34)13-15-27)31(29)19-25-11-10-24(33(21)25)18-30(23-7-3-2-4-8-23)36-32(39)17-22-6-5-9-28(38)16-22/h2-9,12-16,20-21,24,30,38H,10-11,17-19H2,1H3,(H,36,39)/t21-,24+,30?/m0/s1
InChIKeyZURHBGMVXQYNSZ-LWGYQOPOSA-N
XLogP6.57
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide?
The IUPAC name of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide (CID 68789003) is N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide?
The canonical SMILES for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide is C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)Cc2cccc(O)c2)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide?
The InChIKey is ZURHBGMVXQYNSZ-LWGYQOPOSA-N. The full InChI is InChI=1S/C33H32FN3O2/c1-21-29-20-35-37(27-14-12-26(34)13-15-27)31(29)19-25-11-10-24(33(21)25)18-30(23-7-3-2-4-8-23)36-32(39)17-22-6-5-9-28(38)16-22/h2-9,12-16,20-21,24,30,38H,10-11,17-19H2,1H3,(H,36,39)/t21-,24+,30?/m0/s1.
What are the key properties of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide?
N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide has a molecular weight of 521.64 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-(3-hydroxyphenyl)acetamide is sourced from PubChem (CID 68789003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).