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

C31H36FN3O2 — CID 68762847

IUPACN-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESCCCC(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)NC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C31H36FN3O2/c1-3-4-25(34-30(37)16-7-21-5-14-27(36)15-6-21)17-22-8-9-23-18-29-28(20(2)31(22)23)19-33-35(29)26-12-10-24(32)11-13-26/h5-6,10-15,19-20,22,25,36H,3-4,7-9,16-18H2,1-2H3,(H,34,37)/t20-,22+,25?/m0/s1
InChIKeyXWUNELANPJPYTB-IZEQZHGBSA-N
MW501.65 g/mol
LogP6.39
Rot. Bonds9

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

N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 68762847) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 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]-3-(4-hydroxyphenyl)propanamide.

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]-3-(4-hydroxyphenyl)propanamide
PubChem CID68762847
Molecular FormulaC31H36FN3O2
Molecular Weight501.65 g/mol
Exact Mass501.28
IUPAC NameN-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESCCCC(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)NC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C31H36FN3O2/c1-3-4-25(34-30(37)16-7-21-5-14-27(36)15-6-21)17-22-8-9-23-18-29-28(20(2)31(22)23)19-33-35(29)26-12-10-24(32)11-13-26/h5-6,10-15,19-20,22,25,36H,3-4,7-9,16-18H2,1-2H3,(H,34,37)/t20-,22+,25?/m0/s1
InChIKeyXWUNELANPJPYTB-IZEQZHGBSA-N
XLogP6.39
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.39
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]-3-(4-hydroxyphenyl)propanamide?
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]-3-(4-hydroxyphenyl)propanamide (CID 68762847) is N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-3-(4-hydroxyphenyl)propanamide.
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]-3-(4-hydroxyphenyl)propanamide?
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]-3-(4-hydroxyphenyl)propanamide is CCCC(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)NC(=O)CCc1ccc(O)cc1.
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]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is XWUNELANPJPYTB-IZEQZHGBSA-N. The full InChI is InChI=1S/C31H36FN3O2/c1-3-4-25(34-30(37)16-7-21-5-14-27(36)15-6-21)17-22-8-9-23-18-29-28(20(2)31(22)23)19-33-35(29)26-12-10-24(32)11-13-26/h5-6,10-15,19-20,22,25,36H,3-4,7-9,16-18H2,1-2H3,(H,34,37)/t20-,22+,25?/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]-3-(4-hydroxyphenyl)propanamide?
N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 501.65 g/mol, XLogP of 6.39, 9 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]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 68762847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).