5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

C32H29F3N6O3S — CID 68768515

IUPAC5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cnc(CN4CCN(C(=O)c5ccccc5)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C32H29F3N6O3S/c1-20(23-9-5-6-10-24(23)32(33,34)35)44-27-16-28(45-29(27)30(36)42)41-19-38-25-17-37-22(15-26(25)41)18-39-11-13-40(14-12-39)31(43)21-7-3-2-4-8-21/h2-10,15-17,19-20H,11-14,18H2,1H3,(H2,36,42)/t20-/m1/s1
InChIKeyJGAUBOBWFOJJSQ-HXUWFJFHSA-N
MW634.68 g/mol
LogP5.70
Rot. Bonds8

About 5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 68768515) has the molecular formula C32H29F3N6O3S and a molecular weight of 634.68 g/mol. Its IUPAC name is 5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
PubChem CID68768515
Molecular FormulaC32H29F3N6O3S
Molecular Weight634.68 g/mol
Exact Mass634.20
IUPAC Name5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cnc(CN4CCN(C(=O)c5ccccc5)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C32H29F3N6O3S/c1-20(23-9-5-6-10-24(23)32(33,34)35)44-27-16-28(45-29(27)30(36)42)41-19-38-25-17-37-22(15-26(25)41)18-39-11-13-40(14-12-39)31(43)21-7-3-2-4-8-21/h2-10,15-17,19-20H,11-14,18H2,1H3,(H2,36,42)/t20-/m1/s1
InChIKeyJGAUBOBWFOJJSQ-HXUWFJFHSA-N
XLogP5.70
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The IUPAC name of 5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (CID 68768515) is 5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.
What is the SMILES notation for 5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The canonical SMILES for 5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cnc(CN4CCN(C(=O)c5ccccc5)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The InChIKey is JGAUBOBWFOJJSQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H29F3N6O3S/c1-20(23-9-5-6-10-24(23)32(33,34)35)44-27-16-28(45-29(27)30(36)42)41-19-38-25-17-37-22(15-26(25)41)18-39-11-13-40(14-12-39)31(43)21-7-3-2-4-8-21/h2-10,15-17,19-20H,11-14,18H2,1H3,(H2,36,42)/t20-/m1/s1.
What are the key properties of 5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide has a molecular weight of 634.68 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 68768515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).