1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one

C34H35F3N4O2 — CID 158059868

IUPAC1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
SMILESCC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)CC(=O)C4)CC2)nc1
InChIInChI=1S/C34H35F3N4O2/c1-22(2)43-27-13-14-30(38-21-27)40-17-15-23(16-18-40)32-31-28(34(35,36)37)19-26(42)20-29(31)41(39-32)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,21-23,28,33H,15-20H2,1-2H3
InChIKeyFKMWFEHPERVIOW-UHFFFAOYSA-N
MW588.67 g/mol
LogP7.25
Rot. Bonds7

About 1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one

1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (PubChem CID 158059868) has the molecular formula C34H35F3N4O2 and a molecular weight of 588.67 g/mol. Its IUPAC name is 1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

Compound Name1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
PubChem CID158059868
Molecular FormulaC34H35F3N4O2
Molecular Weight588.67 g/mol
Exact Mass588.27
IUPAC Name1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
SMILESCC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)CC(=O)C4)CC2)nc1
InChIInChI=1S/C34H35F3N4O2/c1-22(2)43-27-13-14-30(38-21-27)40-17-15-23(16-18-40)32-31-28(34(35,36)37)19-26(42)20-29(31)41(39-32)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,21-23,28,33H,15-20H2,1-2H3
InChIKeyFKMWFEHPERVIOW-UHFFFAOYSA-N
XLogP7.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzhydryl-3-[1-[5-(difluoromethoxy)pyridin-2-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 136962968
(4R,5R)-1-benzhydryl-3-[1-[5-(difluoromethoxy)pyridin-2-yl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137082595
(4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137082596
1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137082598
(4S,5R)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137082602
1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137082603
(4R,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxypyridin-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137082605
(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxypyridin-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137082665
(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137082666
1-benzhydryl-3-[1-(5-propan-2-yloxypyridin-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137082712
(4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137249423
3-[2-[3-Fluoro-4-[6-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)pyridin-2-one
CID 147524551

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
The IUPAC name of 1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (CID 158059868) is 1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.
What is the SMILES notation for 1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
The canonical SMILES for 1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is CC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)CC(=O)C4)CC2)nc1.
What is the InChIKey of 1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
The InChIKey is FKMWFEHPERVIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O2/c1-22(2)43-27-13-14-30(38-21-27)40-17-15-23(16-18-40)32-31-28(34(35,36)37)19-26(42)20-29(31)41(39-32)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,21-23,28,33H,15-20H2,1-2H3.
What are the key properties of 1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one has a molecular weight of 588.67 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 158059868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).