2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine

C29H29FN4S — CID 171410224

About 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine

2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine (PubChem CID 171410224) has the molecular formula C29H29FN4S and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine.

Molecular Properties

• Compound Name: 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine
• PubChem CID: 171410224
• Molecular Formula: C29H29FN4S
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.21
• IUPAC Name: 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine
• SMILES: CC[C@]1(c2ccccc2F)C2CCN(c3ccc4nc(Sc5ccnc(C)c5C)ccc4n3)CC21
• InChI: InChI=1S/C29H29FN4S/c1-4-29(21-7-5-6-8-23(21)30)20-14-16-34(17-22(20)29)27-11-9-25-24(32-27)10-12-28(33-25)35-26-13-15-31-19(3)18(26)2/h5-13,15,20,22H,4,14,16-17H2,1-3H3/t20?,22?,29-/m1/s1
• InChIKey: XWBFUMOHXUJJKI-OHXIZEMESA-N
• XLogP: 6.74
• TPSA: 41.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine?

The IUPAC name of 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine (CID 171410224) is 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine.

What is the SMILES notation for 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine?

The canonical SMILES for 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine is CC[C@]1(c2ccccc2F)C2CCN(c3ccc4nc(Sc5ccnc(C)c5C)ccc4n3)CC21.

What is the InChIKey of 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine?

The InChIKey is XWBFUMOHXUJJKI-OHXIZEMESA-N. The full InChI is InChI=1S/C29H29FN4S/c1-4-29(21-7-5-6-8-23(21)30)20-14-16-34(17-22(20)29)27-11-9-25-24(32-27)10-12-28(33-25)35-26-13-15-31-19(3)18(26)2/h5-13,15,20,22H,4,14,16-17H2,1-3H3/t20?,22?,29-/m1/s1.

What are the key properties of 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine?

2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine has a molecular weight of 484.64 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,3-dimethyl-4-pyridinyl)sulfanyl]-6-[(7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1,5-naphthyridine is sourced from PubChem (CID 171410224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).