3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile

C25H18F3N5OS — CID 24734595

IUPAC3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)c1
InChIInChI=1S/C25H18F3N5OS/c26-25(27,28)21-5-4-19-22(31-21)20(18-6-11-35-15-18)14-30-23(19)32-7-9-33(10-8-32)24(34)17-3-1-2-16(12-17)13-29/h1-6,11-12,14-15H,7-10H2
InChIKeyBCNFVCHTWXLUQX-UHFFFAOYSA-N
MW493.51 g/mol
LogP5.21
Rot. Bonds3

About 3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile

3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile (PubChem CID 24734595) has the molecular formula C25H18F3N5OS and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile
PubChem CID24734595
Molecular FormulaC25H18F3N5OS
Molecular Weight493.51 g/mol
Exact Mass493.12
IUPAC Name3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)c1
InChIInChI=1S/C25H18F3N5OS/c26-25(27,28)21-5-4-19-22(31-21)20(18-6-11-35-15-18)14-30-23(19)32-7-9-33(10-8-32)24(34)17-3-1-2-16(12-17)13-29/h1-6,11-12,14-15H,7-10H2
InChIKeyBCNFVCHTWXLUQX-UHFFFAOYSA-N
XLogP5.21
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile with MolForge

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Related Compounds

7-Methyl-2-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-quinoline-3-carbonitrile
CID 24747069
N-Cyclopropyl-3-(2-(6-(4-ethylpiperazin-1-yl)pyridin-3-ylamino)thieno[3,2-d]pyrimidin-7-yl)benzamide
CID 52931892
US10030016, Example 7.25
CID 52932173
US10030016, Example 8.8.2
CID 52932233
US10030016, Example 8.12.1
CID 52932234
US10030016, Example 7.18
CID 52932299
US10030016, Example 8.8.1
CID 52932301
US10030016, Example 8.8.3
CID 52932366
US10030016, Example 8.12.7
CID 52932502
US10030016, Example 2.13.1
CID 52932503
2-({[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methyl}amino)-N-(3,4-difluorobenzyl)-5-(prop-1-en-2-yl)pyridine-3-carboxamide
CID 67085869
US10030016, Example 3.6
CID 67086061

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile (CID 24734595) is 3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)c1.
What is the InChIKey of 3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is BCNFVCHTWXLUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5OS/c26-25(27,28)21-5-4-19-22(31-21)20(18-6-11-35-15-18)14-30-23(19)32-7-9-33(10-8-32)24(34)17-3-1-2-16(12-17)13-29/h1-6,11-12,14-15H,7-10H2.
What are the key properties of 3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile?
3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 493.51 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 24734595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).