4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide

C25H19BrF3N3O2S — CID 162639588

IUPAC4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1cccc(CCNC(=O)c2cc3c(Br)cncc3s2)c1
InChIInChI=1S/C25H19BrF3N3O2S/c26-20-13-30-14-22-18(20)11-21(35-22)24(34)31-9-8-15-4-3-6-16(10-15)23(33)32-12-17-5-1-2-7-19(17)25(27,28)29/h1-7,10-11,13-14H,8-9,12H2,(H,31,34)(H,32,33)
InChIKeySQKRWYONGHPSQL-UHFFFAOYSA-N
MW562.41 g/mol
LogP5.98
Rot. Bonds7

About 4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide

4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 162639588) has the molecular formula C25H19BrF3N3O2S and a molecular weight of 562.41 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID162639588
Molecular FormulaC25H19BrF3N3O2S
Molecular Weight562.41 g/mol
Exact Mass561.03
IUPAC Name4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1cccc(CCNC(=O)c2cc3c(Br)cncc3s2)c1
InChIInChI=1S/C25H19BrF3N3O2S/c26-20-13-30-14-22-18(20)11-21(35-22)24(34)31-9-8-15-4-3-6-16(10-15)23(33)32-12-17-5-1-2-7-19(17)25(27,28)29/h1-7,10-11,13-14H,8-9,12H2,(H,31,34)(H,32,33)
InChIKeySQKRWYONGHPSQL-UHFFFAOYSA-N
XLogP5.98
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.41
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-Phenylphenyl)thieno[2,3-c]pyridine-2-carboxamide
CID 25218751
4-(4-Bromophenyl)sulfanylthieno[2,3-c]pyridine-2-carboxamide
CID 9947244
N-[4-(1-benzoylpiperidin-4-yl)butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 70983109
4-(4-Bromophenyl)thieno[2,3-c]pyridine-2-carboxamide
CID 18516106
4-(2,4-Difluorophenyl)thieno[2,3-c]pyridine-2-carboxamide
CID 18516214
4-(4-Fluorophenyl)thieno[2,3-c]pyridine-2-carboxamide
CID 18516237
4-Phenylthieno[2,3-c]pyridine-2-carboxamide
CID 18516349
4-(3-Fluorophenyl)thieno[2,3-c]pyridine-2-carboxamide
CID 49830789
4-(4-Bromo-2,3-difluorophenyl)thieno[2,3-c]pyridine-2-carboxamide
CID 49830790
4-[3,5-Bis(trifluoromethyl)phenyl]thieno[2,3-c]pyridine-2-carboxamide
CID 49830792
[[3-Bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168954828
[[3-Bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168955100

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide (CID 162639588) is 4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1cccc(CCNC(=O)c2cc3c(Br)cncc3s2)c1.
What is the InChIKey of 4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is SQKRWYONGHPSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF3N3O2S/c26-20-13-30-14-22-18(20)11-21(35-22)24(34)31-9-8-15-4-3-6-16(10-15)23(33)32-12-17-5-1-2-7-19(17)25(27,28)29/h1-7,10-11,13-14H,8-9,12H2,(H,31,34)(H,32,33).
What are the key properties of 4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide?
4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 562.41 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 162639588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).