2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

C31H34F2N8O2S — CID 158159137

IUPAC2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C(F)F)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
InChIInChI=1S/C31H34F2N8O2S/c1-4-23-29(37(3)31-35-28(26(15-34)44-31)20-7-5-19(2)6-8-20)24-13-21(14-25(30(32)33)41(24)36-23)39-11-9-38(10-12-39)18-27(43)40-16-22(42)17-40/h5-8,13-14,22,30,42H,4,9-12,16-18H2,1-3H3
InChIKeyFRADXGOLPWPXAX-UHFFFAOYSA-N
MW620.73 g/mol
LogP4.23
Rot. Bonds8

About 2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 158159137) has the molecular formula C31H34F2N8O2S and a molecular weight of 620.73 g/mol. Its IUPAC name is 2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
PubChem CID158159137
Molecular FormulaC31H34F2N8O2S
Molecular Weight620.73 g/mol
Exact Mass620.25
IUPAC Name2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C(F)F)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
InChIInChI=1S/C31H34F2N8O2S/c1-4-23-29(37(3)31-35-28(26(15-34)44-31)20-7-5-19(2)6-8-20)24-13-21(14-25(30(32)33)41(24)36-23)39-11-9-38(10-12-39)18-27(43)40-16-22(42)17-40/h5-8,13-14,22,30,42H,4,9-12,16-18H2,1-3H3
InChIKeyFRADXGOLPWPXAX-UHFFFAOYSA-N
XLogP4.23
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.73
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Ziritaxestat
CID 90420193
US9670204, 12 2-((2-ethyl-8-fluoro-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 78427770
2-((2-Ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 117762542
(R)-2-((2-ethyl-6-(3-(2-(3-hydroxyazetidin-1-yl)-2-oxoethylamino) pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl) thiazole-5-carbonitrile
CID 117762096
(S)-2-((2-ethyl-6-(3-(2-(3-hydroxyazetidin-1-yl)-2-oxoethylamino) pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl) thiazole-5-carbonitrile
CID 117762529
2-((2-Ethyl-6-(3-(3-hydroxy-pyrrolidine-1-carbonyl)azetidin-1-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl) thiazole-5-carbonitrile
CID 117763774
2-((2-Ethyl-6-(3-(2-(3-hydroxyazetidin-1-yl)-2-oxoethylamino) azetidin-1-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl) thiazole-5-carbonitrile
CID 117763966
2-(2-((2-Ethyl-6-(1-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino) thiazol-4-yl)-5-fluorobenzonitrile
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2-((2-Ethyl-6-(1-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl) thiazole-5-carbonitrile
CID 117764108
2-(4-(2-Ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperidin-1-yl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 117764353
2-(4-(2-Ethyl-3-((4-(4-fluorophenl) thiazol-2-yl)(methyl)amino) imidazo[1,2-blpyridazin-6-yl)piperazin-1-yl)-1-(3-hydroxyazetidin-1-yl)ethanone
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2-((2-ethyl-5-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)-7-methyl-2H-pyrazolo[4,3-b]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 139423637

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (CID 158159137) is 2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(C(F)F)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1.
What is the InChIKey of 2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is FRADXGOLPWPXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N8O2S/c1-4-23-29(37(3)31-35-28(26(15-34)44-31)20-7-5-19(2)6-8-20)24-13-21(14-25(30(32)33)41(24)36-23)39-11-9-38(10-12-39)18-27(43)40-16-22(42)17-40/h5-8,13-14,22,30,42H,4,9-12,16-18H2,1-3H3.
What are the key properties of 2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 620.73 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(difluoromethyl)-2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 158159137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).