5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride

C35H39Cl3F4N6O5 — CID 174982903

About 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride (PubChem CID 174982903) has the molecular formula C35H39Cl3F4N6O5 and a molecular weight of 806.09 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride
• PubChem CID: 174982903
• Molecular Formula: C35H39Cl3F4N6O5
• Molecular Weight: 806.09 g/mol
• Exact Mass: 804.20
• IUPAC Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride
• SMILES: C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NC(C(=O)N1CCN(Cc2ccncc2)CC1)c1ccc(F)cc1F.Cl.Cl.Cl
• InChI: InChI=1S/C35H36F4N6O5.3ClH/c1-20(40)31-30(43-33(50-31)23-4-7-27(49-35(38)39)28(16-23)48-19-22-2-3-22)32(46)42-29(25-6-5-24(36)17-26(25)37)34(47)45-14-12-44(13-15-45)18-21-8-10-41-11-9-21;;;/h4-11,16-17,20,22,29,35H,2-3,12-15,18-19,40H2,1H3,(H,42,46);3*1H/t20-,29?;;;/m0.../s1
• InChIKey: HAVNVSNYATXPNF-JAVFCZIJSA-N
• XLogP: 6.51
• TPSA: 136.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.09
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride?

The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride (CID 174982903) is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride.

What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride?

The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NC(C(=O)N1CCN(Cc2ccncc2)CC1)c1ccc(F)cc1F.Cl.Cl.Cl.

What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride?

The InChIKey is HAVNVSNYATXPNF-JAVFCZIJSA-N. The full InChI is InChI=1S/C35H36F4N6O5.3ClH/c1-20(40)31-30(43-33(50-31)23-4-7-27(49-35(38)39)28(16-23)48-19-22-2-3-22)32(46)42-29(25-6-5-24(36)17-26(25)37)34(47)45-14-12-44(13-15-45)18-21-8-10-41-11-9-21;;;/h4-11,16-17,20,22,29,35H,2-3,12-15,18-19,40H2,1H3,(H,42,46);3*1H/t20-,29?;;;/m0.../s1.

What are the key properties of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride?

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride has a molecular weight of 806.09 g/mol, XLogP of 6.51, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-oxazole-4-carboxamide;trihydrochloride is sourced from PubChem (CID 174982903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).