6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid

C24H24F2N4O6 — CID 175161027

About 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid

6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 175161027) has the molecular formula C24H24F2N4O6 and a molecular weight of 502.47 g/mol. Its IUPAC name is 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid
• PubChem CID: 175161027
• Molecular Formula: C24H24F2N4O6
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.17
• IUPAC Name: 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid
• SMILES: C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1CNC(=O)c1cccc(C(=O)O)n1
• InChI: InChI=1S/C24H24F2N4O6/c1-12(27)20-17(10-28-21(31)15-3-2-4-16(29-15)23(32)33)30-22(36-20)14-7-8-18(35-24(25)26)19(9-14)34-11-13-5-6-13/h2-4,7-9,12-13,24H,5-6,10-11,27H2,1H3,(H,28,31)(H,32,33)/t12-/m0/s1
• InChIKey: CSESXTRMDDPHAV-LBPRGKRZSA-N
• XLogP: 3.77
• TPSA: 149.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid (CID 175161027) is 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1CNC(=O)c1cccc(C(=O)O)n1.

What is the InChIKey of 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid?

The InChIKey is CSESXTRMDDPHAV-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H24F2N4O6/c1-12(27)20-17(10-28-21(31)15-3-2-4-16(29-15)23(32)33)30-22(36-20)14-7-8-18(35-24(25)26)19(9-14)34-11-13-5-6-13/h2-4,7-9,12-13,24H,5-6,10-11,27H2,1H3,(H,28,31)(H,32,33)/t12-/m0/s1.

What are the key properties of 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid?

6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 502.47 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175161027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).