2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H34FN7O2S — CID 90420613

IUPAC2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H34FN7O2S/c1-3-25-30(36(2)31-35-29(26(14-33)42-31)22-4-7-24(32)8-5-22)39-17-23(6-9-27(39)34-25)21-10-12-37(13-11-21)18-28(41)38-15-20(16-38)19-40/h4-9,17,20-21,40H,3,10-13,15-16,18-19H2,1-2H3
InChIKeyOGXCDCKTMVUAEJ-UHFFFAOYSA-N
MW587.73 g/mol
LogP4.43
Rot. Bonds8

About 2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 90420613) has the molecular formula C31H34FN7O2S and a molecular weight of 587.73 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID90420613
Molecular FormulaC31H34FN7O2S
Molecular Weight587.73 g/mol
Exact Mass587.25
IUPAC Name2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H34FN7O2S/c1-3-25-30(36(2)31-35-29(26(14-33)42-31)22-4-7-24(32)8-5-22)39-17-23(6-9-27(39)34-25)21-10-12-37(13-11-21)18-28(41)38-15-20(16-38)19-40/h4-9,17,20-21,40H,3,10-13,15-16,18-19H2,1-2H3
InChIKeyOGXCDCKTMVUAEJ-UHFFFAOYSA-N
XLogP4.43
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.73
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-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-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 90420613) is 2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(C3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is OGXCDCKTMVUAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O2S/c1-3-25-30(36(2)31-35-29(26(14-33)42-31)22-4-7-24(32)8-5-22)39-17-23(6-9-27(39)34-25)21-10-12-37(13-11-21)18-28(41)38-15-20(16-38)19-40/h4-9,17,20-21,40H,3,10-13,15-16,18-19H2,1-2H3.
What are the key properties of 2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 587.73 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-[1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 90420613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).