(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H38F3N5O3 — CID 118909495

IUPAC(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4cc(C(F)(F)F)nn4C)c3)cn2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H38F3N5O3/c1-19-15-25-36-22(20-9-8-10-21(16-20)23-17-24(32(33,34)35)37-38(23)7)18-40(25)28(39-13-11-31(5,6)12-14-39)26(19)27(29(41)42)43-30(2,3)4/h8-10,15-18,27H,11-14H2,1-7H3,(H,41,42)/t27-/m0/s1
InChIKeyUWISSBIJTGLZEX-MHZLTWQESA-N
MW597.68 g/mol
LogP7.30
Rot. Bonds6

About (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118909495) has the molecular formula C32H38F3N5O3 and a molecular weight of 597.68 g/mol. Its IUPAC name is (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[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)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118909495
Molecular FormulaC32H38F3N5O3
Molecular Weight597.68 g/mol
Exact Mass597.29
IUPAC Name(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4cc(C(F)(F)F)nn4C)c3)cn2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H38F3N5O3/c1-19-15-25-36-22(20-9-8-10-21(16-20)23-17-24(32(33,34)35)37-38(23)7)18-40(25)28(39-13-11-31(5,6)12-14-39)26(19)27(29(41)42)43-30(2,3)4/h8-10,15-18,27H,11-14H2,1-7H3,(H,41,42)/t27-/m0/s1
InChIKeyUWISSBIJTGLZEX-MHZLTWQESA-N
XLogP7.30
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[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)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[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)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118909495) is (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[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)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[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)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cccc(-c4cc(C(F)(F)F)nn4C)c3)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)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UWISSBIJTGLZEX-MHZLTWQESA-N. The full InChI is InChI=1S/C32H38F3N5O3/c1-19-15-25-36-22(20-9-8-10-21(16-20)23-17-24(32(33,34)35)37-38(23)7)18-40(25)28(39-13-11-31(5,6)12-14-39)26(19)27(29(41)42)43-30(2,3)4/h8-10,15-18,27H,11-14H2,1-7H3,(H,41,42)/t27-/m0/s1.
What are the key properties of (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 597.68 g/mol, XLogP of 7.30, 6 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)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118909495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).