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4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid

C26H27FN6O4S — CID 140656254

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid
SMILESCCc1nc2ccc(N3CCN(C(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1
InChIInChI=1S/C26H27FN6O4S/c1-4-19-23(33-15-18(9-10-20(33)28-19)31-11-13-32(14-12-31)26(35)36)30(2)25-29-21(22(38-25)24(34)37-3)16-5-7-17(27)8-6-16/h5-10,15H,4,11-14H2,1-3H3,(H,35,36)
InChIKeyYYRPLOCHEYTISP-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.51
Rot. Bonds6

About 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid

4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid (PubChem CID 140656254) has the molecular formula C26H27FN6O4S and a molecular weight of 538.61 g/mol. Its IUPAC name is 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid
PubChem CID140656254
Molecular FormulaC26H27FN6O4S
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC Name4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid
SMILESCCc1nc2ccc(N3CCN(C(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1
InChIInChI=1S/C26H27FN6O4S/c1-4-19-23(33-15-18(9-10-20(33)28-19)31-11-13-32(14-12-31)26(35)36)30(2)25-29-21(22(38-25)24(34)37-3)16-5-7-17(27)8-6-16/h5-10,15H,4,11-14H2,1-3H3,(H,35,36)
InChIKeyYYRPLOCHEYTISP-UHFFFAOYSA-N
XLogP4.51
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid (CID 140656254) is 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid is CCc1nc2ccc(N3CCN(C(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1.
What is the InChIKey of 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid?
The InChIKey is YYRPLOCHEYTISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4S/c1-4-19-23(33-15-18(9-10-20(33)28-19)31-11-13-32(14-12-31)26(35)36)30(2)25-29-21(22(38-25)24(34)37-3)16-5-7-17(27)8-6-16/h5-10,15H,4,11-14H2,1-3H3,(H,35,36).
What are the key properties of 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid?
4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid has a molecular weight of 538.61 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 140656254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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