methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride

C26H26ClF4N3O6 — CID 174981325

IUPACmethyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride
SMILESCOC(=O)C(NC(=O)c1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1[C@H](C)N)c1ccc(F)cc1F.Cl
InChIInChI=1S/C26H25F4N3O6.ClH/c1-12(31)22-21(23(34)32-20(25(35)36-2)16-7-6-15(27)10-17(16)28)33-24(39-22)14-5-8-18(38-26(29)30)19(9-14)37-11-13-3-4-13;/h5-10,12-13,20,26H,3-4,11,31H2,1-2H3,(H,32,34);1H/t12-,20?;/m0./s1
InChIKeyQPKKXHIFXDLJBE-AZPZHIELSA-N
MW587.95 g/mol
LogP5.10
Rot. Bonds11

About methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride

methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride (PubChem CID 174981325) has the molecular formula C26H26ClF4N3O6 and a molecular weight of 587.95 g/mol. Its IUPAC name is methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride
PubChem CID174981325
Molecular FormulaC26H26ClF4N3O6
Molecular Weight587.95 g/mol
Exact Mass587.14
IUPAC Namemethyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride
SMILESCOC(=O)C(NC(=O)c1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1[C@H](C)N)c1ccc(F)cc1F.Cl
InChIInChI=1S/C26H25F4N3O6.ClH/c1-12(31)22-21(23(34)32-20(25(35)36-2)16-7-6-15(27)10-17(16)28)33-24(39-22)14-5-8-18(38-26(29)30)19(9-14)37-11-13-3-4-13;/h5-10,12-13,20,26H,3-4,11,31H2,1-2H3,(H,32,34);1H/t12-,20?;/m0./s1
InChIKeyQPKKXHIFXDLJBE-AZPZHIELSA-N
XLogP5.10
TPSA125.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.95
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride with MolForge

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Related Compounds

methyl 2-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride
CID 174981327
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 141414191
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
N-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride
CID 174981403
5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
CID 118475978
propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate
CID 118475848
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide
CID 118475918
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(R)-(2,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]-1,3-oxazole-4-carboxamide;dihydrochloride
CID 141414190
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
[(1S)-1-[4-[[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate
CID 174981312
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
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174981278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride?
The IUPAC name of methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride (CID 174981325) is methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride?
The canonical SMILES for methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride is COC(=O)C(NC(=O)c1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1[C@H](C)N)c1ccc(F)cc1F.Cl.
What is the InChIKey of methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride?
The InChIKey is QPKKXHIFXDLJBE-AZPZHIELSA-N. The full InChI is InChI=1S/C26H25F4N3O6.ClH/c1-12(31)22-21(23(34)32-20(25(35)36-2)16-7-6-15(27)10-17(16)28)33-24(39-22)14-5-8-18(38-26(29)30)19(9-14)37-11-13-3-4-13;/h5-10,12-13,20,26H,3-4,11,31H2,1-2H3,(H,32,34);1H/t12-,20?;/m0./s1.
What are the key properties of methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride?
methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride has a molecular weight of 587.95 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride is sourced from PubChem (CID 174981325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).