2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone

C29H30FN3O2 — CID 161183755

IUPAC2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone
SMILESCOC1(Cc2ccccc2F)CCCC(CC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
InChIInChI=1S/C29H30FN3O2/c1-19-14-22(11-13-31-19)28-24-16-21(9-10-26(24)32-33-28)27(34)15-20-6-5-12-29(17-20,35-2)18-23-7-3-4-8-25(23)30/h3-4,7-11,13-14,16,20H,5-6,12,15,17-18H2,1-2H3,(H,32,33)
InChIKeyONTWHTWOACSADL-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.46
Rot. Bonds7

About 2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone

2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone (PubChem CID 161183755) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone
PubChem CID161183755
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Name2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone
SMILESCOC1(Cc2ccccc2F)CCCC(CC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
InChIInChI=1S/C29H30FN3O2/c1-19-14-22(11-13-31-19)28-24-16-21(9-10-26(24)32-33-28)27(34)15-20-6-5-12-29(17-20,35-2)18-23-7-3-4-8-25(23)30/h3-4,7-11,13-14,16,20H,5-6,12,15,17-18H2,1-2H3,(H,32,33)
InChIKeyONTWHTWOACSADL-UHFFFAOYSA-N
XLogP6.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluorophenyl)methyl]-3-methoxycyclohexan-1-amine;2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone
CID 161093779
N-[3-[difluoro(phenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 57410535
1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one
CID 149095975
N-[3-[(7-fluoroindazol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 67985835
3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide
CID 67985185
N-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 163429179
N-[3-hydroxy-3-(indazol-2-ylmethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 86282552
methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 159335705
N-[(1R,3R)-3-hydroxy-3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 57411032
3-(2-ethyl-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
CID 56591375
(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide
CID 159765408
N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 56591380

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone (CID 161183755) is 2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone is COC1(Cc2ccccc2F)CCCC(CC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone?
The InChIKey is ONTWHTWOACSADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-19-14-22(11-13-31-19)28-24-16-21(9-10-26(24)32-33-28)27(34)15-20-6-5-12-29(17-20,35-2)18-23-7-3-4-8-25(23)30/h3-4,7-11,13-14,16,20H,5-6,12,15,17-18H2,1-2H3,(H,32,33).
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone?
2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone has a molecular weight of 471.58 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone is sourced from PubChem (CID 161183755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).