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

C33H39FN4O — CID 68790456

IUPACN-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide
SMILESCC1CC(C)CN(C(=O)NC(C[C@H]2CCC3=C2[C@@H](C)C2=CNN(c4ccc(F)cc4)C2=C3)c2ccccc2)C1
InChIInChI=1S/C33H39FN4O/c1-21-15-22(2)20-37(19-21)33(39)36-30(24-7-5-4-6-8-24)16-25-9-10-26-17-31-29(23(3)32(25)26)18-35-38(31)28-13-11-27(34)12-14-28/h4-8,11-14,17-18,21-23,25,30,35H,9-10,15-16,19-20H2,1-3H3,(H,36,39)/t21?,22?,23-,25+,30?/m0/s1
InChIKeySJLFLHPFPLBZGA-YIYPYFTKSA-N
MW526.70 g/mol
LogP7.09
Rot. Bonds5

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

N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide (PubChem CID 68790456) has the molecular formula C33H39FN4O and a molecular weight of 526.70 g/mol. Its IUPAC name is N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide
PubChem CID68790456
Molecular FormulaC33H39FN4O
Molecular Weight526.70 g/mol
Exact Mass526.31
IUPAC NameN-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide
SMILESCC1CC(C)CN(C(=O)NC(C[C@H]2CCC3=C2[C@@H](C)C2=CNN(c4ccc(F)cc4)C2=C3)c2ccccc2)C1
InChIInChI=1S/C33H39FN4O/c1-21-15-22(2)20-37(19-21)33(39)36-30(24-7-5-4-6-8-24)16-25-9-10-26-17-31-29(23(3)32(25)26)18-35-38(31)28-13-11-27(34)12-14-28/h4-8,11-14,17-18,21-23,25,30,35H,9-10,15-16,19-20H2,1-3H3,(H,36,39)/t21?,22?,23-,25+,30?/m0/s1
InChIKeySJLFLHPFPLBZGA-YIYPYFTKSA-N
XLogP7.09
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide with MolForge

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Related Compounds

N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide
CID 68790007
N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-phenylpropanamide
CID 68793510
1-benzyl-1-ethyl-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea
CID 68793523
1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 68789760
3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(6-methoxy-2-pyridinyl)-1-methylurea
CID 68789958
2-[[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol
CID 68791820
N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]pentan-2-yl]butanamide
CID 68757046
2-cyclohexyl-N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]pentan-2-yl]acetamide
CID 68758237
N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]pentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 68757060
N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide
CID 68760728
(4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide
CID 66863170
methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
CID 67199207

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide?
The IUPAC name of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide (CID 68790456) is N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide?
The canonical SMILES for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide is CC1CC(C)CN(C(=O)NC(C[C@H]2CCC3=C2[C@@H](C)C2=CNN(c4ccc(F)cc4)C2=C3)c2ccccc2)C1.
What is the InChIKey of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide?
The InChIKey is SJLFLHPFPLBZGA-YIYPYFTKSA-N. The full InChI is InChI=1S/C33H39FN4O/c1-21-15-22(2)20-37(19-21)33(39)36-30(24-7-5-4-6-8-24)16-25-9-10-26-17-31-29(23(3)32(25)26)18-35-38(31)28-13-11-27(34)12-14-28/h4-8,11-14,17-18,21-23,25,30,35H,9-10,15-16,19-20H2,1-3H3,(H,36,39)/t21?,22?,23-,25+,30?/m0/s1.
What are the key properties of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide?
N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide has a molecular weight of 526.70 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 68790456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).