3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol

C27H26F4N4O2S — CID 142508724

About 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol

3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol (PubChem CID 142508724) has the molecular formula C27H26F4N4O2S and a molecular weight of 546.59 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol.

Molecular Properties

• Compound Name: 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol
• PubChem CID: 142508724
• Molecular Formula: C27H26F4N4O2S
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.17
• IUPAC Name: 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol
• SMILES: CN(C)c1c(C(N)=O)cnc2c(-c3cc(F)cc(F)c3F)ncc(F)c12.CS.c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H12F4N4O.C9H10O.CH4S/c1-25(2)16-9(17(22)26)5-23-15-12(16)11(20)6-24-14(15)8-3-7(18)4-10(19)13(8)21;1-2-6-9-8(4-1)5-3-7-10-9;1-2/h3-6H,1-2H3,(H2,22,26);1-2,4,6H,3,5,7H2;2H,1H3
• InChIKey: UMUKBWRMDQMXFP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 81.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol?

The IUPAC name of 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol (CID 142508724) is 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol.

What is the SMILES notation for 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol?

The canonical SMILES for 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol is CN(C)c1c(C(N)=O)cnc2c(-c3cc(F)cc(F)c3F)ncc(F)c12.CS.c1ccc2c(c1)CCCO2.

What is the InChIKey of 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol?

The InChIKey is UMUKBWRMDQMXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O.C9H10O.CH4S/c1-25(2)16-9(17(22)26)5-23-15-12(16)11(20)6-24-14(15)8-3-7(18)4-10(19)13(8)21;1-2-6-9-8(4-1)5-3-7-10-9;1-2/h3-6H,1-2H3,(H2,22,26);1-2,4,6H,3,5,7H2;2H,1H3.

What are the key properties of 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol?

3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol has a molecular weight of 546.59 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-fluoro-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol is sourced from PubChem (CID 142508724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).