(1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid

C28H22F3N3O3 — CID 118235568

About (1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid

(1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid (PubChem CID 118235568) has the molecular formula C28H22F3N3O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is (1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
• PubChem CID: 118235568
• Molecular Formula: C28H22F3N3O3
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.16
• IUPAC Name: (1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
• SMILES: Cc1nc2cc(F)c(-c3ccc(C4=C[C@@H]5[C@H](C4)[C@H]5C(=O)O)nc3)cn2c1Cc1ccccc1OC(F)F
• InChI: InChI=1S/C28H22F3N3O3/c1-14-23(10-15-4-2-3-5-24(15)37-28(30)31)34-13-20(21(29)11-25(34)33-14)16-6-7-22(32-12-16)17-8-18-19(9-17)26(18)27(35)36/h2-8,11-13,18-19,26,28H,9-10H2,1H3,(H,35,36)/t18-,19+,26+/m1/s1
• InChIKey: HKGSLBUZPLOUIX-MVYHEMRASA-N
• XLogP: 5.77
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid?

The IUPAC name of (1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid (CID 118235568) is (1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid.

What is the SMILES notation for (1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid?

The canonical SMILES for (1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid is Cc1nc2cc(F)c(-c3ccc(C4=C[C@@H]5[C@H](C4)[C@H]5C(=O)O)nc3)cn2c1Cc1ccccc1OC(F)F.

What is the InChIKey of (1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid?

The InChIKey is HKGSLBUZPLOUIX-MVYHEMRASA-N. The full InChI is InChI=1S/C28H22F3N3O3/c1-14-23(10-15-4-2-3-5-24(15)37-28(30)31)34-13-20(21(29)11-25(34)33-14)16-6-7-22(32-12-16)17-8-18-19(9-17)26(18)27(35)36/h2-8,11-13,18-19,26,28H,9-10H2,1H3,(H,35,36)/t18-,19+,26+/m1/s1.

What are the key properties of (1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid?

(1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid has a molecular weight of 505.50 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid is sourced from PubChem (CID 118235568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).