5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide

C28H31F4N5O5 — CID 118475869

About 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 118475869) has the molecular formula C28H31F4N5O5 and a molecular weight of 593.58 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 118475869
• Molecular Formula: C28H31F4N5O5
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.23
• IUPAC Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide
• SMILES: CC(C)NNC(=O)C(NC(=O)c1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1[C@H](C)N)c1ccc(F)cc1F
• InChI: InChI=1S/C28H31F4N5O5/c1-13(2)36-37-26(39)22(18-8-7-17(29)11-19(18)30)34-25(38)23-24(14(3)33)42-27(35-23)16-6-9-20(41-28(31)32)21(10-16)40-12-15-4-5-15/h6-11,13-15,22,28,36H,4-5,12,33H2,1-3H3,(H,34,38)(H,37,39)/t14-,22?/m0/s1
• InChIKey: LERFQIJXBKVRQV-XLEXHMCLSA-N
• XLogP: 4.53
• TPSA: 140.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide (CID 118475869) is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide is CC(C)NNC(=O)C(NC(=O)c1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1[C@H](C)N)c1ccc(F)cc1F.

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

The InChIKey is LERFQIJXBKVRQV-XLEXHMCLSA-N. The full InChI is InChI=1S/C28H31F4N5O5/c1-13(2)36-37-26(39)22(18-8-7-17(29)11-19(18)30)34-25(38)23-24(14(3)33)42-27(35-23)16-6-9-20(41-28(31)32)21(10-16)40-12-15-4-5-15/h6-11,13-15,22,28,36H,4-5,12,33H2,1-3H3,(H,34,38)(H,37,39)/t14-,22?/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-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide?

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-oxo-2-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 593.58 g/mol, XLogP of 4.53, 13 rotatable bonds, 4 hydrogen bond donors, and 8 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-(2-propan-2-ylhydrazinyl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118475869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).