3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid

C30H34FN5O4S — CID 90420108

IUPAC3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid
SMILESCN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(=O)O)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12
InChIInChI=1S/C30H34FN5O4S/c1-30(2,3)40-29(39)35-15-13-19(14-16-35)21-7-11-25-32-23(10-12-26(37)38)27(36(25)17-21)34(4)28-33-24(18-41-28)20-5-8-22(31)9-6-20/h5-9,11,17-19H,10,12-16H2,1-4H3,(H,37,38)
InChIKeyJSAJBRIMRPROEM-UHFFFAOYSA-N
MW579.70 g/mol
LogP6.50
Rot. Bonds7

About 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid (PubChem CID 90420108) has the molecular formula C30H34FN5O4S and a molecular weight of 579.70 g/mol. Its IUPAC name is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid
PubChem CID90420108
Molecular FormulaC30H34FN5O4S
Molecular Weight579.70 g/mol
Exact Mass579.23
IUPAC Name3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid
SMILESCN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(=O)O)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12
InChIInChI=1S/C30H34FN5O4S/c1-30(2,3)40-29(39)35-15-13-19(14-16-35)21-7-11-25-32-23(10-12-26(37)38)27(36(25)17-21)34(4)28-33-24(18-41-28)20-5-8-22(31)9-6-20/h5-9,11,17-19H,10,12-16H2,1-4H3,(H,37,38)
InChIKeyJSAJBRIMRPROEM-UHFFFAOYSA-N
XLogP6.50
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid?
The IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid (CID 90420108) is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid is CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(=O)O)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12.
What is the InChIKey of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid?
The InChIKey is JSAJBRIMRPROEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4S/c1-30(2,3)40-29(39)35-15-13-19(14-16-35)21-7-11-25-32-23(10-12-26(37)38)27(36(25)17-21)34(4)28-33-24(18-41-28)20-5-8-22(31)9-6-20/h5-9,11,17-19H,10,12-16H2,1-4H3,(H,37,38).
What are the key properties of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid?
3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid has a molecular weight of 579.70 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]propanoic acid is sourced from PubChem (CID 90420108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).