3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C21H17F3N2O3S — CID 118612481

About 3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118612481) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 118612481
• Molecular Formula: C21H17F3N2O3S
• Molecular Weight: 434.44 g/mol
• Exact Mass: 434.09
• IUPAC Name: 3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccncc1NC[C@H]1CCOc2cc(-c3csc(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C21H17F3N2O3S/c22-21(23,24)19-8-14(11-30-19)12-1-2-15-13(4-6-29-18(15)7-12)9-26-17-10-25-5-3-16(17)20(27)28/h1-3,5,7-8,10-11,13,26H,4,6,9H2,(H,27,28)/t13-/m1/s1
• InChIKey: OIJMTYDOOWAJRP-CYBMUJFWSA-N
• XLogP: 5.51
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.44
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118612481) is 3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NC[C@H]1CCOc2cc(-c3csc(C(F)(F)F)c3)ccc21.

What is the InChIKey of 3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?

The InChIKey is OIJMTYDOOWAJRP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c22-21(23,24)19-8-14(11-30-19)12-1-2-15-13(4-6-29-18(15)7-12)9-26-17-10-25-5-3-16(17)20(27)28/h1-3,5,7-8,10-11,13,26H,4,6,9H2,(H,27,28)/t13-/m1/s1.

What are the key properties of 3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?

3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 434.44 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118612481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).