5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)

C23H26F6N2O5S — CID 155846246

About 5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)

5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846246) has the molecular formula C23H26F6N2O5S and a molecular weight of 556.53 g/mol. Its IUPAC name is 5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155846246
• Molecular Formula: C23H26F6N2O5S
• Molecular Weight: 556.53 g/mol
• Exact Mass: 556.15
• IUPAC Name: 5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCc3c(COCC4CC4)cncc3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N2OS.2C2HF3O2/c1-14-2-5-18(23-14)11-21-7-6-19-16(10-21)8-20-9-17(19)13-22-12-15-3-4-15;2*3-2(4,5)1(6)7/h2,5,8-9,15H,3-4,6-7,10-13H2,1H3;2*(H,6,7)
• InChIKey: KVBQESWQJVSEKQ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (CID 155846246) is 5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCc3c(COCC4CC4)cncc3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KVBQESWQJVSEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS.2C2HF3O2/c1-14-2-5-18(23-14)11-21-7-6-19-16(10-21)8-20-9-17(19)13-22-12-15-3-4-15;2*3-2(4,5)1(6)7/h2,5,8-9,15H,3-4,6-7,10-13H2,1H3;2*(H,6,7).

What are the key properties of 5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?

5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).