[(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate

C20H17ClF2N6O4 — CID 144698636

IUPAC[(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate
SMILESN/C(=N/C(F)F)O[C@@H]1C[C@@H]1c1cc(NC(=O)c2cnc(OCc3cocn3)cn2)ccc1Cl
InChIInChI=1S/C20H17ClF2N6O4/c21-14-2-1-10(3-12(14)13-4-16(13)33-20(24)29-19(22)23)28-18(30)15-5-26-17(6-25-15)32-8-11-7-31-9-27-11/h1-3,5-7,9,13,16,19H,4,8H2,(H2,24,29)(H,28,30)/t13-,16-/m1/s1
InChIKeyGYSKLHAOWLYBGA-CZUORRHYSA-N
MW478.84 g/mol
LogP3.36
Rot. Bonds8

About [(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate

[(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate (PubChem CID 144698636) has the molecular formula C20H17ClF2N6O4 and a molecular weight of 478.84 g/mol. Its IUPAC name is [(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate.

Molecular Properties

Compound Name[(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate
PubChem CID144698636
Molecular FormulaC20H17ClF2N6O4
Molecular Weight478.84 g/mol
Exact Mass478.10
IUPAC Name[(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate
SMILESN/C(=N/C(F)F)O[C@@H]1C[C@@H]1c1cc(NC(=O)c2cnc(OCc3cocn3)cn2)ccc1Cl
InChIInChI=1S/C20H17ClF2N6O4/c21-14-2-1-10(3-12(14)13-4-16(13)33-20(24)29-19(22)23)28-18(30)15-5-26-17(6-25-15)32-8-11-7-31-9-27-11/h1-3,5-7,9,13,16,19H,4,8H2,(H2,24,29)(H,28,30)/t13-,16-/m1/s1
InChIKeyGYSKLHAOWLYBGA-CZUORRHYSA-N
XLogP3.36
TPSA137.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.84
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate
CID 126755298
[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate
CID 126693373
N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide
CID 118866110
N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide
CID 126488404
3,3-difluoropropyl N'-[2-chloro-5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]phenyl]carbamimidate
CID 130409352
N-[3-[(4aS,7aS)-2-amino-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-7a-yl]-4-phosphanylphenyl]-5-ethoxypyrazine-2-carboxamide
CID 144615578
N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 74222187
5-ethoxy-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazine-2-carboxamide;hydrochloride
CID 90133875
5-amino-N-(4-chloro-3-methoxyphenyl)pyrazine-2-carboxamide
CID 107623030
N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 144942835
2-chloro-5-[(5-chloropyrazine-2-carbonyl)amino]benzoic acid
CID 107371455
N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
CID 90372802

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate?
The IUPAC name of [(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate (CID 144698636) is [(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate.
What is the SMILES notation for [(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate?
The canonical SMILES for [(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate is N/C(=N/C(F)F)O[C@@H]1C[C@@H]1c1cc(NC(=O)c2cnc(OCc3cocn3)cn2)ccc1Cl.
What is the InChIKey of [(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate?
The InChIKey is GYSKLHAOWLYBGA-CZUORRHYSA-N. The full InChI is InChI=1S/C20H17ClF2N6O4/c21-14-2-1-10(3-12(14)13-4-16(13)33-20(24)29-19(22)23)28-18(30)15-5-26-17(6-25-15)32-8-11-7-31-9-27-11/h1-3,5-7,9,13,16,19H,4,8H2,(H2,24,29)(H,28,30)/t13-,16-/m1/s1.
What are the key properties of [(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate?
[(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate has a molecular weight of 478.84 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate is sourced from PubChem (CID 144698636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).