3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride

C75H88ClF15N12O4 — CID 157125004

IUPAC3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(=O)CC1)C2.Cl.FC1(F)CNC1.O=C(CC1CCC(N2CC(F)(F)C2)CC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1.O=C(CC1CCC(N2CC(F)(F)C2)CC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/2C25H28F6N4O.C22H26FN3O2.C3H5F2N.ClH/c2*26-18-5-1-17(2-6-18)12-35-21-13-33(10-9-20(21)23(32-35)25(29,30)31)22(36)11-16-3-7-19(8-4-16)34-14-24(27,28)15-34;1-15-20-10-11-25(22(28)12-16-4-8-19(27)9-5-16)14-21(20)26(24-15)13-17-2-6-18(23)7-3-17;4-3(5)1-6-2-3;/h2*1-2,5-6,16,19H,3-4,7-15H2;2-3,6-7,16H,4-5,8-14H2,1H3;6H,1-2H2;1H
InChIKeyQACXKHFZLOFVSJ-UHFFFAOYSA-N
MW1542.03 g/mol
LogP13.81
Rot. Bonds14

About 3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride

3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride (PubChem CID 157125004) has the molecular formula C75H88ClF15N12O4 and a molecular weight of 1542.03 g/mol. Its IUPAC name is 3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride
PubChem CID157125004
Molecular FormulaC75H88ClF15N12O4
Molecular Weight1542.03 g/mol
Exact Mass1540.65
IUPAC Name3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(=O)CC1)C2.Cl.FC1(F)CNC1.O=C(CC1CCC(N2CC(F)(F)C2)CC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1.O=C(CC1CCC(N2CC(F)(F)C2)CC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/2C25H28F6N4O.C22H26FN3O2.C3H5F2N.ClH/c2*26-18-5-1-17(2-6-18)12-35-21-13-33(10-9-20(21)23(32-35)25(29,30)31)22(36)11-16-3-7-19(8-4-16)34-14-24(27,28)15-34;1-15-20-10-11-25(22(28)12-16-4-8-19(27)9-5-16)14-21(20)26(24-15)13-17-2-6-18(23)7-3-17;4-3(5)1-6-2-3;/h2*1-2,5-6,16,19H,3-4,7-15H2;2-3,6-7,16H,4-5,8-14H2,1H3;6H,1-2H2;1H
InChIKeyQACXKHFZLOFVSJ-UHFFFAOYSA-N
XLogP13.81
TPSA149.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001542.03
LogP ≤ 513.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride with MolForge

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Related Compounds

2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
CID 158497232
azetidine;2-[4-(azetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride
CID 158616639
1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-propan-2-ylpyrrolidin-3-yl)ethanone;1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-pyrrolidin-3-ylethanone;hydrochloride
CID 159064360
5-[2-(1-acetylpiperidin-4-yl)acetyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclohexanamine;5-(2-cyclohexylacetyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-fluorophenyl)-5-(2-piperidin-4-ylacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 159637672
4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride
CID 159766821
5-(3,3-dimethylbutanoyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 160493841
1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(4-morpholin-4-ylcyclohexyl)ethanone;4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;morpholine
CID 160615189
5-(3,3-dimethylbutanoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 160709882

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride?
The IUPAC name of 3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride (CID 157125004) is 3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride.
What is the SMILES notation for 3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride?
The canonical SMILES for 3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(=O)CC1)C2.Cl.FC1(F)CNC1.O=C(CC1CCC(N2CC(F)(F)C2)CC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1.O=C(CC1CCC(N2CC(F)(F)C2)CC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of 3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride?
The InChIKey is QACXKHFZLOFVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H28F6N4O.C22H26FN3O2.C3H5F2N.ClH/c2*26-18-5-1-17(2-6-18)12-35-21-13-33(10-9-20(21)23(32-35)25(29,30)31)22(36)11-16-3-7-19(8-4-16)34-14-24(27,28)15-34;1-15-20-10-11-25(22(28)12-16-4-8-19(27)9-5-16)14-21(20)26(24-15)13-17-2-6-18(23)7-3-17;4-3(5)1-6-2-3;/h2*1-2,5-6,16,19H,3-4,7-15H2;2-3,6-7,16H,4-5,8-14H2,1H3;6H,1-2H2;1H.
What are the key properties of 3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride?
3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride has a molecular weight of 1542.03 g/mol, XLogP of 13.81, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 157125004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).