(1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C26H22F3N5O3 — CID 118235874

About (1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118235874) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is (1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• PubChem CID: 118235874
• Molecular Formula: C26H22F3N5O3
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.17
• IUPAC Name: (1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• SMILES: Cc1nc2cc(F)c(-c3cnc(N4C[C@H]5C[C@@]5(C(=O)O)C4)nc3)cn2c1Cc1ccccc1OC(F)F
• InChI: InChI=1S/C26H22F3N5O3/c1-14-20(6-15-4-2-3-5-21(15)37-24(28)29)34-12-18(19(27)7-22(34)32-14)16-9-30-25(31-10-16)33-11-17-8-26(17,13-33)23(35)36/h2-5,7,9-10,12,17,24H,6,8,11,13H2,1H3,(H,35,36)/t17-,26-/m1/s1
• InChIKey: JTTDSZKTFHBJFA-WGDIFIGCSA-N
• XLogP: 4.34
• TPSA: 92.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The IUPAC name of (1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118235874) is (1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

What is the SMILES notation for (1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The canonical SMILES for (1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cc1nc2cc(F)c(-c3cnc(N4C[C@H]5C[C@@]5(C(=O)O)C4)nc3)cn2c1Cc1ccccc1OC(F)F.

What is the InChIKey of (1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The InChIKey is JTTDSZKTFHBJFA-WGDIFIGCSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c1-14-20(6-15-4-2-3-5-21(15)37-24(28)29)34-12-18(19(27)7-22(34)32-14)16-9-30-25(31-10-16)33-11-17-8-26(17,13-33)23(35)36/h2-5,7,9-10,12,17,24H,6,8,11,13H2,1H3,(H,35,36)/t17-,26-/m1/s1.

What are the key properties of (1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

(1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 509.49 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 118235874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).