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

C27H30F2N4O6 — CID 175497821

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

propyl 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylate (PubChem CID 175497821) has the molecular formula C27H30F2N4O6 and a molecular weight of 544.56 g/mol. Its IUPAC name is propyl 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: propyl 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylate
• PubChem CID: 175497821
• Molecular Formula: C27H30F2N4O6
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.21
• IUPAC Name: propyl 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylate
• SMILES: CCCOC(=O)c1cccc(C(=O)NCc2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)n1
• InChI: InChI=1S/C27H30F2N4O6/c1-3-11-36-26(35)19-6-4-5-18(32-19)24(34)31-13-20-23(15(2)30)39-25(33-20)17-9-10-21(38-27(28)29)22(12-17)37-14-16-7-8-16/h4-6,9-10,12,15-16,27H,3,7-8,11,13-14,30H2,1-2H3,(H,31,34)/t15-/m0/s1
• InChIKey: SKCSIAAXBUTUMX-HNNXBMFYSA-N
• XLogP: 4.64
• TPSA: 138.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propyl 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylate (CID 175497821) is propyl 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylate.

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

The canonical SMILES for propyl 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylate is CCCOC(=O)c1cccc(C(=O)NCc2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)n1.

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

The InChIKey is SKCSIAAXBUTUMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H30F2N4O6/c1-3-11-36-26(35)19-6-4-5-18(32-19)24(34)31-13-20-23(15(2)30)39-25(33-20)17-9-10-21(38-27(28)29)22(12-17)37-14-16-7-8-16/h4-6,9-10,12,15-16,27H,3,7-8,11,13-14,30H2,1-2H3,(H,31,34)/t15-/m0/s1.

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

propyl 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 544.56 g/mol, XLogP of 4.64, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 175497821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).