2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H33FN8O2S — CID 139423647

IUPAC2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)ccc2n1C
InChIInChI=1S/C30H33FN8O2S/c1-4-22-29(36(3)30-34-27(24(15-32)42-30)19-5-7-20(31)8-6-19)28-23(35(22)2)9-10-25(33-28)38-13-11-37(12-14-38)18-26(41)39-16-21(40)17-39/h5-10,21,40H,4,11-14,16-18H2,1-3H3
InChIKeyCXGOLSJWFGEZQP-UHFFFAOYSA-N
MW588.71 g/mol
LogP3.36
Rot. Bonds7

About 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 139423647) has the molecular formula C30H33FN8O2S and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID139423647
Molecular FormulaC30H33FN8O2S
Molecular Weight588.71 g/mol
Exact Mass588.24
IUPAC Name2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)ccc2n1C
InChIInChI=1S/C30H33FN8O2S/c1-4-22-29(36(3)30-34-27(24(15-32)42-30)19-5-7-20(31)8-6-19)28-23(35(22)2)9-10-25(33-28)38-13-11-37(12-14-38)18-26(41)39-16-21(40)17-39/h5-10,21,40H,4,11-14,16-18H2,1-3H3
InChIKeyCXGOLSJWFGEZQP-UHFFFAOYSA-N
XLogP3.36
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-[[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267741
2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181772
2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181733
2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]furo[3,2-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 155316828
2-[[2-ethyl-6-[4-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 166632934
2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 139423701
2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 158159138
2-[[6-ethyl-2-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 150559088
2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 163289198
2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352769
2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane
CID 157240713
2-[[5-fluoro-7-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681650

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 139423647) is 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)ccc2n1C.
What is the InChIKey of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is CXGOLSJWFGEZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2S/c1-4-22-29(36(3)30-34-27(24(15-32)42-30)19-5-7-20(31)8-6-19)28-23(35(22)2)9-10-25(33-28)38-13-11-37(12-14-38)18-26(41)39-16-21(40)17-39/h5-10,21,40H,4,11-14,16-18H2,1-3H3.
What are the key properties of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 588.71 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139423647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).