5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide

C26H28F4N4O4 — CID 144949425

About 5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide

5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 144949425) has the molecular formula C26H28F4N4O4 and a molecular weight of 536.53 g/mol. Its IUPAC name is 5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 144949425
• Molecular Formula: C26H28F4N4O4
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.20
• IUPAC Name: 5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide
• SMILES: CCNC[C@@H](NC(=O)c1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1CN)c1ccc(F)cc1F
• InChI: InChI=1S/C26H28F4N4O4/c1-2-32-12-19(17-7-6-16(27)10-18(17)28)33-24(35)23-22(11-31)37-25(34-23)15-5-8-20(38-26(29)30)21(9-15)36-13-14-3-4-14/h5-10,14,19,26,32H,2-4,11-13,31H2,1H3,(H,33,35)/t19-/m1/s1
• InChIKey: BSBQWSRAYWJXGF-LJQANCHMSA-N
• XLogP: 4.55
• TPSA: 111.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide (CID 144949425) is 5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide is CCNC[C@@H](NC(=O)c1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1CN)c1ccc(F)cc1F.

What is the InChIKey of 5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is BSBQWSRAYWJXGF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28F4N4O4/c1-2-32-12-19(17-7-6-16(27)10-18(17)28)33-24(35)23-22(11-31)37-25(34-23)15-5-8-20(38-26(29)30)21(9-15)36-13-14-3-4-14/h5-10,14,19,26,32H,2-4,11-13,31H2,1H3,(H,33,35)/t19-/m1/s1.

What are the key properties of 5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide?

5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 536.53 g/mol, XLogP of 4.55, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1S)-1-(2,4-difluorophenyl)-2-(ethylamino)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 144949425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).