(2S)-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 86273744

IUPAC(2S)-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
SMILESCc1cc2nc(-c3ncc(Cc4ccc(F)cc4)s3)cn2c(N2CCC(C)(C)CC2)c1[C@H](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)/t26-/m0/s1
InChIKeyYFMDMKNSJXLNFI-SANMLTNESA-N
MW564.73 g/mol
LogP7.06
Rot. Bonds7

About (2S)-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

(2S)-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 86273744) has the molecular formula C31H37FN4O3S and a molecular weight of 564.73 g/mol. Its IUPAC name is (2S)-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 Name(2S)-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 CID86273744
Molecular FormulaC31H37FN4O3S
Molecular Weight564.73 g/mol
Exact Mass564.26
IUPAC Name(2S)-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
SMILESCc1cc2nc(-c3ncc(Cc4ccc(F)cc4)s3)cn2c(N2CCC(C)(C)CC2)c1[C@H](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)/t26-/m0/s1
InChIKeyYFMDMKNSJXLNFI-SANMLTNESA-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 (2S)-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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Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 86273744) is (2S)-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 (2S)-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 (2S)-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)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-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-SANMLTNESA-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)/t26-/m0/s1.
What are the key properties of (2S)-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?
(2S)-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 (2S)-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 86273744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).