2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H32F3N9O2S — CID 151487649

IUPAC2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CC(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H32F3N9O2S/c1-3-42-29(41(16-23(32)33)30-36-27(22(13-34)45-30)19-4-6-20(31)7-5-19)28-26(37-42)18(2)12-24(35-28)39-10-8-38(9-11-39)17-25(44)40-14-21(43)15-40/h4-7,12,21,23,43H,3,8-11,14-17H2,1-2H3
InChIKeyPNUHLZVVMUCBEC-UHFFFAOYSA-N
MW639.71 g/mol
LogP3.62
Rot. Bonds9

About 2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 151487649) has the molecular formula C30H32F3N9O2S and a molecular weight of 639.71 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID151487649
Molecular FormulaC30H32F3N9O2S
Molecular Weight639.71 g/mol
Exact Mass639.24
IUPAC Name2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CC(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H32F3N9O2S/c1-3-42-29(41(16-23(32)33)30-36-27(22(13-34)45-30)19-4-6-20(31)7-5-19)28-26(37-42)18(2)12-24(35-28)39-10-8-38(9-11-39)17-25(44)40-14-21(43)15-40/h4-7,12,21,23,43H,3,8-11,14-17H2,1-2H3
InChIKeyPNUHLZVVMUCBEC-UHFFFAOYSA-N
XLogP3.62
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 151487649) is 2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CC(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is PNUHLZVVMUCBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O2S/c1-3-42-29(41(16-23(32)33)30-36-27(22(13-34)45-30)19-4-6-20(31)7-5-19)28-26(37-42)18(2)12-24(35-28)39-10-8-38(9-11-39)17-25(44)40-14-21(43)15-40/h4-7,12,21,23,43H,3,8-11,14-17H2,1-2H3.
What are the key properties of 2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 639.71 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 151487649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).