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

C33H32F3N5O — CID 162101215

IUPAC1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
SMILESO=C1Cc2c(c(C3CCN(c4cnc(C5CC5)nc4)CC3)nn2C(c2ccccc2)c2ccccc2)C(C(F)(F)F)C1
InChIInChI=1S/C33H32F3N5O/c34-33(35,36)27-17-26(42)18-28-29(27)30(21-13-15-40(16-14-21)25-19-37-32(38-20-25)24-11-12-24)39-41(28)31(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,19-21,24,27,31H,11-18H2
InChIKeyZEXGAUAKDSSUAF-UHFFFAOYSA-N
MW571.65 g/mol
LogP6.73
Rot. Bonds6

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

1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (PubChem CID 162101215) has the molecular formula C33H32F3N5O and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

Compound Name1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
PubChem CID162101215
Molecular FormulaC33H32F3N5O
Molecular Weight571.65 g/mol
Exact Mass571.26
IUPAC Name1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
SMILESO=C1Cc2c(c(C3CCN(c4cnc(C5CC5)nc4)CC3)nn2C(c2ccccc2)c2ccccc2)C(C(F)(F)F)C1
InChIInChI=1S/C33H32F3N5O/c34-33(35,36)27-17-26(42)18-28-29(27)30(21-13-15-40(16-14-21)25-19-37-32(38-20-25)24-11-12-24)39-41(28)31(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,19-21,24,27,31H,11-18H2
InChIKeyZEXGAUAKDSSUAF-UHFFFAOYSA-N
XLogP6.73
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-(2-(2-((1-(1-Methylpiperidin-4-yl)-1H-pyrazol-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73295292
2-(2-(2-(2-((1-(1-Ethylpiperidin-4-yl)-1H-pyrazol-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73295294
2-(2-(2-(2-((1-(1-Isopropylpiperidin-4-yl)-1H-pyrazol-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73295295
1-(2-(2-(2-((1-(1-Methylpiperidin-4-yl)-1H-pyrazol-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73295629
(2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
CID 89995349
(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
CID 89995350
2-[2-[1-[(2-Fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclohexan-1-one
CID 9930900
1-[1-[(2-fluorophenyl)methyl]-3-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
CID 68235821
3-[1-[3-[4-(Difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70905820
3-[1-[3-(4-Cyclopropyl-5-fluoropyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70905822
2-(2-(2-(2-((1-(1-Methylpiperidin-4-yl)-1H-pyrazol-4-yl)-amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 73056044
2-[2-[2-[2-[[1-(1-Prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 118325434

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
The IUPAC name of 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (CID 162101215) is 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.
What is the SMILES notation for 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
The canonical SMILES for 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is O=C1Cc2c(c(C3CCN(c4cnc(C5CC5)nc4)CC3)nn2C(c2ccccc2)c2ccccc2)C(C(F)(F)F)C1.
What is the InChIKey of 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
The InChIKey is ZEXGAUAKDSSUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O/c34-33(35,36)27-17-26(42)18-28-29(27)30(21-13-15-40(16-14-21)25-19-37-32(38-20-25)24-11-12-24)39-41(28)31(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,19-21,24,27,31H,11-18H2.
What are the key properties of 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one has a molecular weight of 571.65 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 162101215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).