3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

C25H25ClN4O3S — CID 45271970

About 3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (PubChem CID 45271970) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is 3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
• PubChem CID: 45271970
• Molecular Formula: C25H25ClN4O3S
• Molecular Weight: 497.02 g/mol
• Exact Mass: 496.13
• IUPAC Name: 3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
• SMILES: C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCC(O)C2)cc1Cl
• InChI: InChI=1S/C25H25ClN4O3S/c1-15(18-6-5-16(10-19(18)26)13-29-9-7-17(31)14-29)33-21-11-22(34-24(21)25(27)32)20-12-28-23-4-2-3-8-30(20)23/h2-6,8,10-12,15,17,31H,7,9,13-14H2,1H3,(H2,27,32)/t15-,17?/m1/s1
• InChIKey: KSZQDCYDVPKHGA-LDCVWXEPSA-N
• XLogP: 4.52
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.02
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?

The IUPAC name of 3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (CID 45271970) is 3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.

What is the SMILES notation for 3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?

The canonical SMILES for 3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCC(O)C2)cc1Cl.

What is the InChIKey of 3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?

The InChIKey is KSZQDCYDVPKHGA-LDCVWXEPSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-15(18-6-5-16(10-19(18)26)13-29-9-7-17(31)14-29)33-21-11-22(34-24(21)25(27)32)20-12-28-23-4-2-3-8-30(20)23/h2-6,8,10-12,15,17,31H,7,9,13-14H2,1H3,(H2,27,32)/t15-,17?/m1/s1.

What are the key properties of 3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?

3-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-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-[(1R)-1-[2-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 45271970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).