1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide

C35H34F3N5O4 — CID 158390894

IUPAC1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide
SMILESCC1(O)C(=O)Cc2c(c(C3CCN(c4cnc(C5CC5)nc4)CC3)nn2C(c2ccccc2)c2ccccc2)C1C(F)(F)F.O=C=O
InChIInChI=1S/C34H34F3N5O2.CO2/c1-33(44)27(43)18-26-28(31(33)34(35,36)37)29(21-14-16-41(17-15-21)25-19-38-32(39-20-25)24-12-13-24)40-42(26)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23;2-1-3/h2-11,19-21,24,30-31,44H,12-18H2,1H3;
InChIKeyGWYJAZSLOMKWFZ-UHFFFAOYSA-N
MW645.68 g/mol
LogP5.51
Rot. Bonds6

About 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide

1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide (PubChem CID 158390894) has the molecular formula C35H34F3N5O4 and a molecular weight of 645.68 g/mol. Its IUPAC name is 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide.

Molecular Properties

Compound Name1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide
PubChem CID158390894
Molecular FormulaC35H34F3N5O4
Molecular Weight645.68 g/mol
Exact Mass645.26
IUPAC Name1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide
SMILESCC1(O)C(=O)Cc2c(c(C3CCN(c4cnc(C5CC5)nc4)CC3)nn2C(c2ccccc2)c2ccccc2)C1C(F)(F)F.O=C=O
InChIInChI=1S/C34H34F3N5O2.CO2/c1-33(44)27(43)18-26-28(31(33)34(35,36)37)29(21-14-16-41(17-15-21)25-19-38-32(39-20-25)24-12-13-24)40-42(26)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23;2-1-3/h2-11,19-21,24,30-31,44H,12-18H2,1H3;
InChIKeyGWYJAZSLOMKWFZ-UHFFFAOYSA-N
XLogP5.51
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
CID 157957931
(4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
CID 158812459
1-Benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide
CID 158898324
(4S,5S)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
CID 159288870
(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(5-isocyano-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
CID 160040116
5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 160227303
1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
CID 162101215
(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
CID 158082792
(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
CID 158082793
6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile
CID 158317554
6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile
CID 158317555
1-Benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one
CID 158390895

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide?
The IUPAC name of 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide (CID 158390894) is 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide.
What is the SMILES notation for 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide?
The canonical SMILES for 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide is CC1(O)C(=O)Cc2c(c(C3CCN(c4cnc(C5CC5)nc4)CC3)nn2C(c2ccccc2)c2ccccc2)C1C(F)(F)F.O=C=O.
What is the InChIKey of 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide?
The InChIKey is GWYJAZSLOMKWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O2.CO2/c1-33(44)27(43)18-26-28(31(33)34(35,36)37)29(21-14-16-41(17-15-21)25-19-38-32(39-20-25)24-12-13-24)40-42(26)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23;2-1-3/h2-11,19-21,24,30-31,44H,12-18H2,1H3;.
What are the key properties of 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide?
1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide has a molecular weight of 645.68 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide is sourced from PubChem (CID 158390894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).