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

C33H39FN4O — CID 90752301

IUPACN-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide
SMILESCC1CC(C)CN(C(=O)NC(CC2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)c2ccccc2)C1
InChIInChI=1S/C33H39FN4O/c1-22-15-23(2)21-37(20-22)32(39)36-30(24-7-5-4-6-8-24)16-26-9-10-27-17-31-25(18-33(26,27)3)19-35-38(31)29-13-11-28(34)12-14-29/h4-8,11-14,17,19,22-23,26,30H,9-10,15-16,18,20-21H2,1-3H3,(H,36,39)
InChIKeyHZJINTJFDPPJEN-UHFFFAOYSA-N
MW526.70 g/mol
LogP7.19
Rot. Bonds5

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

N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide (PubChem CID 90752301) has the molecular formula C33H39FN4O and a molecular weight of 526.70 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide
PubChem CID90752301
Molecular FormulaC33H39FN4O
Molecular Weight526.70 g/mol
Exact Mass526.31
IUPAC NameN-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide
SMILESCC1CC(C)CN(C(=O)NC(CC2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)c2ccccc2)C1
InChIInChI=1S/C33H39FN4O/c1-22-15-23(2)21-37(20-22)32(39)36-30(24-7-5-4-6-8-24)16-26-9-10-27-17-31-25(18-33(26,27)3)19-35-38(31)29-13-11-28(34)12-14-29/h4-8,11-14,17,19,22-23,26,30H,9-10,15-16,18,20-21H2,1-3H3,(H,36,39)
InChIKeyHZJINTJFDPPJEN-UHFFFAOYSA-N
XLogP7.19
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide
CID 91611206
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide
CID 75288891
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyridine-2-carboxamide
CID 75288982
N-[2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(4-chlorophenyl)ethyl]acetamide
CID 70825266
1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea
CID 90918329
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea
CID 70825263
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819479
(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938

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]-3,5-dimethylpiperidine-1-carboxamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide (CID 90752301) is N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide is CC1CC(C)CN(C(=O)NC(CC2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)c2ccccc2)C1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide?
The InChIKey is HZJINTJFDPPJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O/c1-22-15-23(2)21-37(20-22)32(39)36-30(24-7-5-4-6-8-24)16-26-9-10-27-17-31-25(18-33(26,27)3)19-35-38(31)29-13-11-28(34)12-14-29/h4-8,11-14,17,19,22-23,26,30H,9-10,15-16,18,20-21H2,1-3H3,(H,36,39).
What are the key properties of N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide?
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide has a molecular weight of 526.70 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3,5-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 90752301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).