N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride

C24H31ClF2N4O5 — CID 174786925

About N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride

N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride (PubChem CID 174786925) has the molecular formula C24H31ClF2N4O5 and a molecular weight of 528.98 g/mol. Its IUPAC name is N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride
• PubChem CID: 174786925
• Molecular Formula: C24H31ClF2N4O5
• Molecular Weight: 528.98 g/mol
• Exact Mass: 528.20
• IUPAC Name: N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride
• SMILES: CCC(=O)N[C@@H]1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)C1.Cl
• InChI: InChI=1S/C24H30F2N4O5.ClH/c1-3-19(31)28-16-8-9-30(11-16)23(32)20-21(13(2)27)35-22(29-20)15-6-7-17(34-24(25)26)18(10-15)33-12-14-4-5-14;/h6-7,10,13-14,16,24H,3-5,8-9,11-12,27H2,1-2H3,(H,28,31);1H/t13-,16+;/m0./s1
• InChIKey: WSBDQDSADBOCNE-MELYUZJYSA-N
• XLogP: 3.91
• TPSA: 119.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.98
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride?

The IUPAC name of N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride (CID 174786925) is N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride.

What is the SMILES notation for N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride?

The canonical SMILES for N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride is CCC(=O)N[C@@H]1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)C1.Cl.

What is the InChIKey of N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride?

The InChIKey is WSBDQDSADBOCNE-MELYUZJYSA-N. The full InChI is InChI=1S/C24H30F2N4O5.ClH/c1-3-19(31)28-16-8-9-30(11-16)23(32)20-21(13(2)27)35-22(29-20)15-6-7-17(34-24(25)26)18(10-15)33-12-14-4-5-14;/h6-7,10,13-14,16,24H,3-5,8-9,11-12,27H2,1-2H3,(H,28,31);1H/t13-,16+;/m0./s1.

What are the key properties of N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride?

N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride has a molecular weight of 528.98 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 174786925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).