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

C30H34FN3O2 — CID 68757016

IUPACN-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide
SMILESCCCC(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)NC(=O)Cc1cccc(O)c1
InChIInChI=1S/C30H34FN3O2/c1-3-5-24(33-29(36)15-20-6-4-7-26(35)14-20)16-21-8-9-22-17-28-27(19(2)30(21)22)18-32-34(28)25-12-10-23(31)11-13-25/h4,6-7,10-14,18-19,21,24,35H,3,5,8-9,15-17H2,1-2H3,(H,33,36)/t19-,21+,24?/m0/s1
InChIKeyIKKKUNCNCJRSOW-WXFOFVMLSA-N
MW487.62 g/mol
LogP6.00
Rot. Bonds8

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

N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide (PubChem CID 68757016) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide
PubChem CID68757016
Molecular FormulaC30H34FN3O2
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC NameN-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide
SMILESCCCC(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)NC(=O)Cc1cccc(O)c1
InChIInChI=1S/C30H34FN3O2/c1-3-5-24(33-29(36)15-20-6-4-7-26(35)14-20)16-21-8-9-22-17-28-27(19(2)30(21)22)18-32-34(28)25-12-10-23(31)11-13-25/h4,6-7,10-14,18-19,21,24,35H,3,5,8-9,15-17H2,1-2H3,(H,33,36)/t19-,21+,24?/m0/s1
InChIKeyIKKKUNCNCJRSOW-WXFOFVMLSA-N
XLogP6.00
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 56.00
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-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide?
The IUPAC name of N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide (CID 68757016) is N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide?
The canonical SMILES for N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide is CCCC(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)NC(=O)Cc1cccc(O)c1.
What is the InChIKey of N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide?
The InChIKey is IKKKUNCNCJRSOW-WXFOFVMLSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-3-5-24(33-29(36)15-20-6-4-7-26(35)14-20)16-21-8-9-22-17-28-27(19(2)30(21)22)18-32-34(28)25-12-10-23(31)11-13-25/h4,6-7,10-14,18-19,21,24,35H,3,5,8-9,15-17H2,1-2H3,(H,33,36)/t19-,21+,24?/m0/s1.
What are the key properties of N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide?
N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide has a molecular weight of 487.62 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-2-(3-hydroxyphenyl)acetamide is sourced from PubChem (CID 68757016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).