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

C25H22F2N6O3 — CID 72948712

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

(1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 72948712) has the molecular formula C25H22F2N6O3 and a molecular weight of 492.49 g/mol. Its IUPAC name is (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• PubChem CID: 72948712
• Molecular Formula: C25H22F2N6O3
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.17
• IUPAC Name: (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• SMILES: Cc1nc2cnc(-c3cnc(N4C[C@@H]5C(C(=O)O)[C@@H]5C4)nc3)cn2c1Cc1ccccc1OC(F)F
• InChI: InChI=1S/C25H22F2N6O3/c1-13-19(6-14-4-2-3-5-20(14)36-24(26)27)33-12-18(28-9-21(33)31-13)15-7-29-25(30-8-15)32-10-16-17(11-32)22(16)23(34)35/h2-5,7-9,12,16-17,22,24H,6,10-11H2,1H3,(H,34,35)/t16-,17+,22?
• InChIKey: MRAUCUYOLYARMB-AQKKSAQBSA-N
• XLogP: 3.45
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 72948712) is (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

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

The canonical SMILES for (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is Cc1nc2cnc(-c3cnc(N4C[C@@H]5C(C(=O)O)[C@@H]5C4)nc3)cn2c1Cc1ccccc1OC(F)F.

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

The InChIKey is MRAUCUYOLYARMB-AQKKSAQBSA-N. The full InChI is InChI=1S/C25H22F2N6O3/c1-13-19(6-14-4-2-3-5-20(14)36-24(26)27)33-12-18(28-9-21(33)31-13)15-7-29-25(30-8-15)32-10-16-17(11-32)22(16)23(34)35/h2-5,7-9,12,16-17,22,24H,6,10-11H2,1H3,(H,34,35)/t16-,17+,22?.

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

(1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 492.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 72948712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).