3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid

C23H24F3N5O4 — CID 164822090

IUPAC3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid
SMILESO=C(O)CCc1cn2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(N3CCC(CO)CC3)cc2n1
InChIInChI=1S/C23H24F3N5O4/c24-23(25,26)19-3-1-2-16(28-19)22(35)29-17-12-31-11-15(4-5-21(33)34)27-20(31)10-18(17)30-8-6-14(13-32)7-9-30/h1-3,10-12,14,32H,4-9,13H2,(H,29,35)(H,33,34)
InChIKeyNGRJFYGBLMPAFK-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.23
Rot. Bonds7

About 3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid

3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid (PubChem CID 164822090) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is 3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid
PubChem CID164822090
Molecular FormulaC23H24F3N5O4
Molecular Weight491.47 g/mol
Exact Mass491.18
IUPAC Name3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid
SMILESO=C(O)CCc1cn2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(N3CCC(CO)CC3)cc2n1
InChIInChI=1S/C23H24F3N5O4/c24-23(25,26)19-3-1-2-16(28-19)22(35)29-17-12-31-11-15(4-5-21(33)34)27-20(31)10-18(17)30-8-6-14(13-32)7-9-30/h1-3,10-12,14,32H,4-9,13H2,(H,29,35)(H,33,34)
InChIKeyNGRJFYGBLMPAFK-UHFFFAOYSA-N
XLogP3.23
TPSA120.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid with MolForge

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Related Compounds

US10087188, Example 46
CID 90283189
US10087188, Example 1
CID 121454909
US10087188, Example 13
CID 121454977
US10087188, Example 34
CID 121455511
US10087188, Example 80
CID 121455652
US10087188, Example 154
CID 121455673
US10087188, Example 158
CID 121455701
US10087188, Example 99
CID 121455810
cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclohexane-1-carboxylic acid
CID 137649218
trans-(1R,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1-propan-2-ylcyclopentane-1-carboxylic acid
CID 137655281
US10087188, Example 37
CID 121455568
US10087188, Example 89
CID 121455587

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid?
The IUPAC name of 3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid (CID 164822090) is 3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid?
The canonical SMILES for 3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid is O=C(O)CCc1cn2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(N3CCC(CO)CC3)cc2n1.
What is the InChIKey of 3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid?
The InChIKey is NGRJFYGBLMPAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4/c24-23(25,26)19-3-1-2-16(28-19)22(35)29-17-12-31-11-15(4-5-21(33)34)27-20(31)10-18(17)30-8-6-14(13-32)7-9-30/h1-3,10-12,14,32H,4-9,13H2,(H,29,35)(H,33,34).
What are the key properties of 3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid?
3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid has a molecular weight of 491.47 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(hydroxymethyl)piperidin-1-yl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid is sourced from PubChem (CID 164822090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).