2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C32H37F2N9OS — CID 166634811

IUPAC2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILES[2H]C([2H])(F)C([2H])([2H])N1CCN(C(=O)CN2CCN(c3ccc4nc(CC)c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)n4c3)CC2)CC1
InChIInChI=1S/C32H37F2N9OS/c1-3-26-31(38(2)32-37-30(27(20-35)45-32)23-4-6-24(34)7-5-23)43-21-25(8-9-28(43)36-26)41-16-14-40(15-17-41)22-29(44)42-18-12-39(11-10-33)13-19-42/h4-9,21H,3,10-19,22H2,1-2H3/i10D2,11D2
InChIKeyQZCQNQPPHORUGN-MKQHWYKPSA-N
MW637.80 g/mol
LogP4.03
Rot. Bonds9

About 2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 166634811) has the molecular formula C32H37F2N9OS and a molecular weight of 637.80 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID166634811
Molecular FormulaC32H37F2N9OS
Molecular Weight637.80 g/mol
Exact Mass637.31
IUPAC Name2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILES[2H]C([2H])(F)C([2H])([2H])N1CCN(C(=O)CN2CCN(c3ccc4nc(CC)c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)n4c3)CC2)CC1
InChIInChI=1S/C32H37F2N9OS/c1-3-26-31(38(2)32-37-30(27(20-35)45-32)23-4-6-24(34)7-5-23)43-21-25(8-9-28(43)36-26)41-16-14-40(15-17-41)22-29(44)42-18-12-39(11-10-33)13-19-42/h4-9,21H,3,10-19,22H2,1-2H3/i10D2,11D2
InChIKeyQZCQNQPPHORUGN-MKQHWYKPSA-N
XLogP4.03
TPSA87.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.80
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-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-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-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-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 166634811) is 2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-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-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-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-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is [2H]C([2H])(F)C([2H])([2H])N1CCN(C(=O)CN2CCN(c3ccc4nc(CC)c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)n4c3)CC2)CC1.
What is the InChIKey of 2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is QZCQNQPPHORUGN-MKQHWYKPSA-N. The full InChI is InChI=1S/C32H37F2N9OS/c1-3-26-31(38(2)32-37-30(27(20-35)45-32)23-4-6-24(34)7-5-23)43-21-25(8-9-28(43)36-26)41-16-14-40(15-17-41)22-29(44)42-18-12-39(11-10-33)13-19-42/h4-9,21H,3,10-19,22H2,1-2H3/i10D2,11D2.
What are the key properties of 2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 637.80 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-[4-[2-oxo-2-[4-(1,1,2,2-tetradeuterio-2-fluoroethyl)piperazin-1-yl]ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 166634811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).