5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

C30H29F3N6O2S — CID 171352772

IUPAC5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
SMILESCC(Oc1cc(-c2cnc3cc(-c4cnn(CCN5CCCC5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H29F3N6O2S/c1-19(22-6-2-3-7-23(22)30(31,32)33)41-25-15-26(42-28(25)29(34)40)24-17-35-27-14-20(8-11-39(24)27)21-16-36-38(18-21)13-12-37-9-4-5-10-37/h2-3,6-8,11,14-19H,4-5,9-10,12-13H2,1H3,(H2,34,40)
InChIKeyLBVOFYZVLILJNP-UHFFFAOYSA-N
MW594.66 g/mol
LogP6.28
Rot. Bonds9

About 5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 171352772) has the molecular formula C30H29F3N6O2S and a molecular weight of 594.66 g/mol. Its IUPAC name is 5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
PubChem CID171352772
Molecular FormulaC30H29F3N6O2S
Molecular Weight594.66 g/mol
Exact Mass594.20
IUPAC Name5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
SMILESCC(Oc1cc(-c2cnc3cc(-c4cnn(CCN5CCCC5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H29F3N6O2S/c1-19(22-6-2-3-7-23(22)30(31,32)33)41-25-15-26(42-28(25)29(34)40)24-17-35-27-14-20(8-11-39(24)27)21-16-36-38(18-21)13-12-37-9-4-5-10-37/h2-3,6-8,11,14-19H,4-5,9-10,12-13H2,1H3,(H2,34,40)
InChIKeyLBVOFYZVLILJNP-UHFFFAOYSA-N
XLogP6.28
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The IUPAC name of 5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (CID 171352772) is 5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.
What is the SMILES notation for 5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The canonical SMILES for 5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is CC(Oc1cc(-c2cnc3cc(-c4cnn(CCN5CCCC5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The InChIKey is LBVOFYZVLILJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2S/c1-19(22-6-2-3-7-23(22)30(31,32)33)41-25-15-26(42-28(25)29(34)40)24-17-35-27-14-20(8-11-39(24)27)21-16-36-38(18-21)13-12-37-9-4-5-10-37/h2-3,6-8,11,14-19H,4-5,9-10,12-13H2,1H3,(H2,34,40).
What are the key properties of 5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide has a molecular weight of 594.66 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 171352772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).