[(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate

C18H17ClF2N4O2 — CID 126755298

IUPAC[(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate
SMILESN/C(=N\CC(F)F)O[C@@H]1CC1c1cccc(NC(=O)c2ccc(Cl)cn2)c1
InChIInChI=1S/C18H17ClF2N4O2/c19-11-4-5-14(23-8-11)17(26)25-12-3-1-2-10(6-12)13-7-15(13)27-18(22)24-9-16(20)21/h1-6,8,13,15-16H,7,9H2,(H2,22,24)(H,25,26)/t13?,15-/m1/s1
InChIKeyIRYKYEFRLDALKV-AWKYBWMHSA-N
MW394.81 g/mol
LogP3.44
Rot. Bonds6

About [(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate

[(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate (PubChem CID 126755298) has the molecular formula C18H17ClF2N4O2 and a molecular weight of 394.81 g/mol. Its IUPAC name is [(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate.

Molecular Properties

Compound Name[(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate
PubChem CID126755298
Molecular FormulaC18H17ClF2N4O2
Molecular Weight394.81 g/mol
Exact Mass394.10
IUPAC Name[(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate
SMILESN/C(=N\CC(F)F)O[C@@H]1CC1c1cccc(NC(=O)c2ccc(Cl)cn2)c1
InChIInChI=1S/C18H17ClF2N4O2/c19-11-4-5-14(23-8-11)17(26)25-12-3-1-2-10(6-12)13-7-15(13)27-18(22)24-9-16(20)21/h1-6,8,13,15-16H,7,9H2,(H2,22,24)(H,25,26)/t13?,15-/m1/s1
InChIKeyIRYKYEFRLDALKV-AWKYBWMHSA-N
XLogP3.44
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[4-chloro-3-(2,2-difluoroethyl)phenyl]pyridine-2-carboxamide
CID 90443635
5-chloro-N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyridine-2-carboxamide
CID 77037502
5-chloro-N-[4-fluoro-3-(hydroxymethyl)phenyl]pyridine-2-carboxamide
CID 90238140
N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 126754837
[(1R,2R)-2-[2-chloro-5-[[5-(1,3-oxazol-4-ylmethoxy)pyrazine-2-carbonyl]amino]phenyl]cyclopropyl] N'-(difluoromethyl)carbamimidate
CID 144698636
5-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]pyrazine-2-carboxamide
CID 107372233
N-[3-[(4aR,7aR)-2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 66860495
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 50991585
N-[3-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 59570586
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-chloropyridine-2-carboxamide
CID 70233906
5-bromo-N-[3-(1,3-dioxolan-2-yl)phenyl]pyridine-2-carboxamide
CID 106913106
N-[3-(6-amino-2-methylmorpholin-2-yl)phenyl]-5-chloropyridine-2-carboxamide
CID 67984187

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate?
The IUPAC name of [(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate (CID 126755298) is [(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate.
What is the SMILES notation for [(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate?
The canonical SMILES for [(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate is N/C(=N\CC(F)F)O[C@@H]1CC1c1cccc(NC(=O)c2ccc(Cl)cn2)c1.
What is the InChIKey of [(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate?
The InChIKey is IRYKYEFRLDALKV-AWKYBWMHSA-N. The full InChI is InChI=1S/C18H17ClF2N4O2/c19-11-4-5-14(23-8-11)17(26)25-12-3-1-2-10(6-12)13-7-15(13)27-18(22)24-9-16(20)21/h1-6,8,13,15-16H,7,9H2,(H2,22,24)(H,25,26)/t13?,15-/m1/s1.
What are the key properties of [(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate?
[(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate has a molecular weight of 394.81 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[3-[(5-chloropyridine-2-carbonyl)amino]phenyl]cyclopropyl] N'-(2,2-difluoroethyl)carbamimidate is sourced from PubChem (CID 126755298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).