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

C25H28Cl2F4N4O4 — CID 174981403

IUPACN-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride
SMILESC[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NC(CN)c1ccc(F)cc1F.Cl.Cl
InChIInChI=1S/C25H26F4N4O4.2ClH/c1-12(31)22-21(23(34)32-18(10-30)16-6-5-15(26)9-17(16)27)33-24(37-22)14-4-7-19(36-25(28)29)20(8-14)35-11-13-2-3-13;;/h4-9,12-13,18,25H,2-3,10-11,30-31H2,1H3,(H,32,34);2*1H/t12-,18?;;/m0../s1
InChIKeyHJQLAVDGDKQSAF-XGTIWXLWSA-N
MW595.42 g/mol
LogP5.30
Rot. Bonds11

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

N-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride (PubChem CID 174981403) has the molecular formula C25H28Cl2F4N4O4 and a molecular weight of 595.42 g/mol. Its IUPAC name is N-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride
PubChem CID174981403
Molecular FormulaC25H28Cl2F4N4O4
Molecular Weight595.42 g/mol
Exact Mass594.14
IUPAC NameN-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride
SMILESC[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NC(CN)c1ccc(F)cc1F.Cl.Cl
InChIInChI=1S/C25H26F4N4O4.2ClH/c1-12(31)22-21(23(34)32-18(10-30)16-6-5-15(26)9-17(16)27)33-24(37-22)14-4-7-19(36-25(28)29)20(8-14)35-11-13-2-3-13;;/h4-9,12-13,18,25H,2-3,10-11,30-31H2,1H3,(H,32,34);2*1H/t12-,18?;;/m0../s1
InChIKeyHJQLAVDGDKQSAF-XGTIWXLWSA-N
XLogP5.30
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.42
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride with MolForge

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Related Compounds

1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate
CID 174982871
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
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
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
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-[(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]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
CID 118475932
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
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]-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
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174981278
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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride?
The IUPAC name of 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) is N-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NC(CN)c1ccc(F)cc1F.Cl.Cl.
What is the InChIKey of N-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride?
The InChIKey is HJQLAVDGDKQSAF-XGTIWXLWSA-N. The full InChI is InChI=1S/C25H26F4N4O4.2ClH/c1-12(31)22-21(23(34)32-18(10-30)16-6-5-15(26)9-17(16)27)33-24(37-22)14-4-7-19(36-25(28)29)20(8-14)35-11-13-2-3-13;;/h4-9,12-13,18,25H,2-3,10-11,30-31H2,1H3,(H,32,34);2*1H/t12-,18?;;/m0../s1.
What are the key properties of N-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride?
N-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride has a molecular weight of 595.42 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(2,4-difluorophenyl)ethyl]-5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 174981403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).