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

C27H29F4N5O5 — CID 118475853

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

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-(methylcarbamoylamino)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 118475853) has the molecular formula C27H29F4N5O5 and a molecular weight of 579.55 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-(methylcarbamoylamino)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-(methylcarbamoylamino)ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 118475853
• Molecular Formula: C27H29F4N5O5
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.21
• IUPAC Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-(methylcarbamoylamino)ethyl]-1,3-oxazole-4-carboxamide
• SMILES: CNC(=O)NCC(NC(=O)c1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1[C@H](C)N)c1ccc(F)cc1F
• InChI: InChI=1S/C27H29F4N5O5/c1-13(32)23-22(24(37)35-19(11-34-27(38)33-2)17-7-6-16(28)10-18(17)29)36-25(41-23)15-5-8-20(40-26(30)31)21(9-15)39-12-14-3-4-14/h5-10,13-14,19,26H,3-4,11-12,32H2,1-2H3,(H,35,37)(H2,33,34,38)/t13-,19?/m0/s1
• InChIKey: QDULIBUTEOABJK-YTJLLHSVSA-N
• XLogP: 4.43
• TPSA: 140.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(methylcarbamoylamino)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-(methylcarbamoylamino)ethyl]-1,3-oxazole-4-carboxamide (CID 118475853) is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-(methylcarbamoylamino)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-(methylcarbamoylamino)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-(methylcarbamoylamino)ethyl]-1,3-oxazole-4-carboxamide is CNC(=O)NCC(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-(methylcarbamoylamino)ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is QDULIBUTEOABJK-YTJLLHSVSA-N. The full InChI is InChI=1S/C27H29F4N5O5/c1-13(32)23-22(24(37)35-19(11-34-27(38)33-2)17-7-6-16(28)10-18(17)29)36-25(41-23)15-5-8-20(40-26(30)31)21(9-15)39-12-14-3-4-14/h5-10,13-14,19,26H,3-4,11-12,32H2,1-2H3,(H,35,37)(H2,33,34,38)/t13-,19?/m0/s1.

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

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[1-(2,4-difluorophenyl)-2-(methylcarbamoylamino)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 579.55 g/mol, XLogP of 4.43, 12 rotatable bonds, 4 hydrogen bond donors, and 7 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-(methylcarbamoylamino)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118475853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).