3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide

C25H25ClN4O3S — CID 67437632

IUPAC3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide
SMILESCC(Oc1cc(-c2cnc3ccc(CN4CC[C@@H](O)C4)cn23)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C25H25ClN4O3S/c1-15(18-4-2-3-5-19(18)26)33-21-10-22(34-24(21)25(27)32)20-11-28-23-7-6-16(13-30(20)23)12-29-9-8-17(31)14-29/h2-7,10-11,13,15,17,31H,8-9,12,14H2,1H3,(H2,27,32)/t15?,17-/m1/s1
InChIKeyFCCLPKJPHJQIOO-OMOCHNIRSA-N
MW497.02 g/mol
LogP4.52
Rot. Bonds7

About 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide

3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide (PubChem CID 67437632) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide
PubChem CID67437632
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC Name3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide
SMILESCC(Oc1cc(-c2cnc3ccc(CN4CC[C@@H](O)C4)cn23)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C25H25ClN4O3S/c1-15(18-4-2-3-5-19(18)26)33-21-10-22(34-24(21)25(27)32)20-11-28-23-7-6-16(13-30(20)23)12-29-9-8-17(31)14-29/h2-7,10-11,13,15,17,31H,8-9,12,14H2,1H3,(H2,27,32)/t15?,17-/m1/s1
InChIKeyFCCLPKJPHJQIOO-OMOCHNIRSA-N
XLogP4.52
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide (CID 67437632) is 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide is CC(Oc1cc(-c2cnc3ccc(CN4CC[C@@H](O)C4)cn23)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide?
The InChIKey is FCCLPKJPHJQIOO-OMOCHNIRSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-15(18-4-2-3-5-19(18)26)33-21-10-22(34-24(21)25(27)32)20-11-28-23-7-6-16(13-30(20)23)12-29-9-8-17(31)14-29/h2-7,10-11,13,15,17,31H,8-9,12,14H2,1H3,(H2,27,32)/t15?,17-/m1/s1.
What are the key properties of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide?
3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 67437632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).