2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H37FN4O3S — CID 123531252

IUPAC2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ncc(Cc4ccc(F)cc4)s3)cn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H37FN4O3S/c1-19-15-24-34-23(27-33-17-22(40-27)16-20-7-9-21(32)10-8-20)18-36(24)28(35-13-11-31(5,6)12-14-35)25(19)26(29(37)38)39-30(2,3)4/h7-10,15,17-18,26H,11-14,16H2,1-6H3,(H,37,38)
InChIKeyYFMDMKNSJXLNFI-UHFFFAOYSA-N
MW564.73 g/mol
LogP7.06
Rot. Bonds7

About 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123531252) has the molecular formula C31H37FN4O3S and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123531252
Molecular FormulaC31H37FN4O3S
Molecular Weight564.73 g/mol
Exact Mass564.26
IUPAC Name2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ncc(Cc4ccc(F)cc4)s3)cn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H37FN4O3S/c1-19-15-24-34-23(27-33-17-22(40-27)16-20-7-9-21(32)10-8-20)18-36(24)28(35-13-11-31(5,6)12-14-35)25(19)26(29(37)38)39-30(2,3)4/h7-10,15,17-18,26H,11-14,16H2,1-6H3,(H,37,38)
InChIKeyYFMDMKNSJXLNFI-UHFFFAOYSA-N
XLogP7.06
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

US10065953, Example 4
CID 118909572
US10065953, Example 5
CID 118909493
US10065953, Example 11
CID 118909495
US10065953, Example 3
CID 118909502
US10065953, Example 6
CID 118909503
US10065953, Example 10
CID 118903020
US10065953, Example 2
CID 118903043
US10065953, Example 9
CID 118903051
US10065953, Example 1
CID 118903053
(2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]-2-tert-butoxy-acetic acid
CID 71209342
(2S)-2-tert-butoxy-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]thiazol-2-yl]-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 85469857
(2S)-2-tert-butoxy-2-[7-(4,4-dimethylcyclohexyl)-2-[5-[(4-fluorophenyl)methyl]thiazol-2-yl]-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 85469913

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123531252) is 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ncc(Cc4ccc(F)cc4)s3)cn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YFMDMKNSJXLNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O3S/c1-19-15-24-34-23(27-33-17-22(40-27)16-20-7-9-21(32)10-8-20)18-36(24)28(35-13-11-31(5,6)12-14-35)25(19)26(29(37)38)39-30(2,3)4/h7-10,15,17-18,26H,11-14,16H2,1-6H3,(H,37,38).
What are the key properties of 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 564.73 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123531252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).