pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride

C22H20Cl2N6OS2 — CID 22032237

IUPACpyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(-c2[nH]ncc2-c2ccc3ncc(-c4nccs4)n3c2)s1)N1CCCC1
InChIInChI=1S/C22H18N6OS2.2ClH/c29-22(27-8-1-2-9-27)18-5-4-17(31-18)20-15(11-25-26-20)14-3-6-19-24-12-16(28(19)13-14)21-23-7-10-30-21;;/h3-7,10-13H,1-2,8-9H2,(H,25,26);2*1H
InChIKeyAUDDVZNUIYZLAD-UHFFFAOYSA-N
MW519.48 g/mol
LogP5.66
Rot. Bonds4

About pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride

pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride (PubChem CID 22032237) has the molecular formula C22H20Cl2N6OS2 and a molecular weight of 519.48 g/mol. Its IUPAC name is pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride.

Molecular Properties

Compound Namepyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride
PubChem CID22032237
Molecular FormulaC22H20Cl2N6OS2
Molecular Weight519.48 g/mol
Exact Mass518.05
IUPAC Namepyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(-c2[nH]ncc2-c2ccc3ncc(-c4nccs4)n3c2)s1)N1CCCC1
InChIInChI=1S/C22H18N6OS2.2ClH/c29-22(27-8-1-2-9-27)18-5-4-17(31-18)20-15(11-25-26-20)14-3-6-19-24-12-16(28(19)13-14)21-23-7-10-30-21;;/h3-7,10-13H,1-2,8-9H2,(H,25,26);2*1H
InChIKeyAUDDVZNUIYZLAD-UHFFFAOYSA-N
XLogP5.66
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride?
The IUPAC name of pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride (CID 22032237) is pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride.
What is the SMILES notation for pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride?
The canonical SMILES for pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1ccc(-c2[nH]ncc2-c2ccc3ncc(-c4nccs4)n3c2)s1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride?
The InChIKey is AUDDVZNUIYZLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS2.2ClH/c29-22(27-8-1-2-9-27)18-5-4-17(31-18)20-15(11-25-26-20)14-3-6-19-24-12-16(28(19)13-14)21-23-7-10-30-21;;/h3-7,10-13H,1-2,8-9H2,(H,25,26);2*1H.
What are the key properties of pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride?
pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride has a molecular weight of 519.48 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazol-5-yl]thiophen-2-yl]methanone;dihydrochloride is sourced from PubChem (CID 22032237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).