[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate

C32H30F3N5O7 — CID 175497764

About [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate

[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate (PubChem CID 175497764) has the molecular formula C32H30F3N5O7 and a molecular weight of 653.61 g/mol. Its IUPAC name is [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate.

Molecular Properties

• Compound Name: [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate
• PubChem CID: 175497764
• Molecular Formula: C32H30F3N5O7
• Molecular Weight: 653.61 g/mol
• Exact Mass: 653.21
• IUPAC Name: [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate
• SMILES: C[C@H](OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1CNC(=O)c1cccc(C(=O)N(C)c2ccc(F)cc2)n1
• InChI: InChI=1S/C32H30F3N5O7/c1-17(45-32(36)43)27-24(39-29(47-27)19-8-13-25(46-31(34)35)26(14-19)44-16-18-6-7-18)15-37-28(41)22-4-3-5-23(38-22)30(42)40(2)21-11-9-20(33)10-12-21/h3-5,8-14,17-18,31H,6-7,15-16H2,1-2H3,(H2,36,43)(H,37,41)/t17-/m0/s1
• InChIKey: XNJFJJMOEGJQNC-KRWDZBQOSA-N
• XLogP: 5.63
• TPSA: 159.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate?

The IUPAC name of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate (CID 175497764) is [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate.

What is the SMILES notation for [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate?

The canonical SMILES for [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate is C[C@H](OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1CNC(=O)c1cccc(C(=O)N(C)c2ccc(F)cc2)n1.

What is the InChIKey of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate?

The InChIKey is XNJFJJMOEGJQNC-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H30F3N5O7/c1-17(45-32(36)43)27-24(39-29(47-27)19-8-13-25(46-31(34)35)26(14-19)44-16-18-6-7-18)15-37-28(41)22-4-3-5-23(38-22)30(42)40(2)21-11-9-20(33)10-12-21/h3-5,8-14,17-18,31H,6-7,15-16H2,1-2H3,(H2,36,43)(H,37,41)/t17-/m0/s1.

What are the key properties of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate?

[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate has a molecular weight of 653.61 g/mol, XLogP of 5.63, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4-fluorophenyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]ethyl] carbamate is sourced from PubChem (CID 175497764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).