4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

C29H21F3N4O2S — CID 162639593

IUPAC4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1cccc(CNC(=O)c2cc3c(-c4cccnc4)cncc3s2)c1
InChIInChI=1S/C29H21F3N4O2S/c30-29(31,32)24-9-2-1-6-21(24)15-36-27(37)19-7-3-5-18(11-19)13-35-28(38)25-12-22-23(16-34-17-26(22)39-25)20-8-4-10-33-14-20/h1-12,14,16-17H,13,15H2,(H,35,38)(H,36,37)
InChIKeyCNFARGPBBBUMRU-UHFFFAOYSA-N
MW546.57 g/mol
LogP6.24
Rot. Bonds7

About 4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 162639593) has the molecular formula C29H21F3N4O2S and a molecular weight of 546.57 g/mol. Its IUPAC name is 4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID162639593
Molecular FormulaC29H21F3N4O2S
Molecular Weight546.57 g/mol
Exact Mass546.13
IUPAC Name4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1cccc(CNC(=O)c2cc3c(-c4cccnc4)cncc3s2)c1
InChIInChI=1S/C29H21F3N4O2S/c30-29(31,32)24-9-2-1-6-21(24)15-36-27(37)19-7-3-5-18(11-19)13-35-28(38)25-12-22-23(16-34-17-26(22)39-25)20-8-4-10-33-14-20/h1-12,14,16-17H,13,15H2,(H,35,38)(H,36,37)
InChIKeyCNFARGPBBBUMRU-UHFFFAOYSA-N
XLogP6.24
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide (CID 162639593) is 4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1cccc(CNC(=O)c2cc3c(-c4cccnc4)cncc3s2)c1.
What is the InChIKey of 4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is CNFARGPBBBUMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O2S/c30-29(31,32)24-9-2-1-6-21(24)15-36-27(37)19-7-3-5-18(11-19)13-35-28(38)25-12-22-23(16-34-17-26(22)39-25)20-8-4-10-33-14-20/h1-12,14,16-17H,13,15H2,(H,35,38)(H,36,37).
What are the key properties of 4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 546.57 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 162639593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).