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2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid

C31H29FN8O2S — CID 163239537

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

IUPAC2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESCCc1nc2ccc(-c3ccc(N4CCN(CC(=O)O)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H29FN8O2S/c1-3-24-30(37(2)31-36-29(25(16-33)43-31)20-4-8-23(32)9-5-20)40-18-22(7-11-27(40)35-24)21-6-10-26(34-17-21)39-14-12-38(13-15-39)19-28(41)42/h4-11,17-18H,3,12-15,19H2,1-2H3,(H,41,42)
InChIKeyZROVNYZBHZALFI-UHFFFAOYSA-N
MW596.69 g/mol
LogP5.07
Rot. Bonds8

About 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid

2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 163239537) has the molecular formula C31H29FN8O2S and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
PubChem CID163239537
Molecular FormulaC31H29FN8O2S
Molecular Weight596.69 g/mol
Exact Mass596.21
IUPAC Name2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESCCc1nc2ccc(-c3ccc(N4CCN(CC(=O)O)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H29FN8O2S/c1-3-24-30(37(2)31-36-29(25(16-33)43-31)20-4-8-23(32)9-5-20)40-18-22(7-11-27(40)35-24)21-6-10-26(34-17-21)39-14-12-38(13-15-39)19-28(41)42/h4-11,17-18H,3,12-15,19H2,1-2H3,(H,41,42)
InChIKeyZROVNYZBHZALFI-UHFFFAOYSA-N
XLogP5.07
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid (CID 163239537) is 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid is CCc1nc2ccc(-c3ccc(N4CCN(CC(=O)O)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The InChIKey is ZROVNYZBHZALFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O2S/c1-3-24-30(37(2)31-36-29(25(16-33)43-31)20-4-8-23(32)9-5-20)40-18-22(7-11-27(40)35-24)21-6-10-26(34-17-21)39-14-12-38(13-15-39)19-28(41)42/h4-11,17-18H,3,12-15,19H2,1-2H3,(H,41,42).
What are the key properties of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?
2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 596.69 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 163239537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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