[(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate

C18H17ClF5N5O3 — CID 129172355

IUPAC[(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
SMILES[H]/N=C(\N)OCC(F)(F)[C@@H](C)c1nc(NC(=O)c2ncc(OCC(F)F)cc2Cl)ccc1F
InChIInChI=1S/C18H17ClF5N5O3/c1-8(18(23,24)7-32-17(25)26)14-11(20)2-3-13(28-14)29-16(30)15-10(19)4-9(5-27-15)31-6-12(21)22/h2-5,8,12H,6-7H2,1H3,(H3,25,26)(H,28,29,30)/t8-/m0/s1
InChIKeyPQAHSWXNYQKANM-QMMMGPOBSA-N
MW481.81 g/mol
LogP3.81
Rot. Bonds9

About [(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate

[(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate (PubChem CID 129172355) has the molecular formula C18H17ClF5N5O3 and a molecular weight of 481.81 g/mol. Its IUPAC name is [(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate.

Molecular Properties

Compound Name[(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
PubChem CID129172355
Molecular FormulaC18H17ClF5N5O3
Molecular Weight481.81 g/mol
Exact Mass481.09
IUPAC Name[(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
SMILES[H]/N=C(\N)OCC(F)(F)[C@@H](C)c1nc(NC(=O)c2ncc(OCC(F)F)cc2Cl)ccc1F
InChIInChI=1S/C18H17ClF5N5O3/c1-8(18(23,24)7-32-17(25)26)14-11(20)2-3-13(28-14)29-16(30)15-10(19)4-9(5-27-15)31-6-12(21)22/h2-5,8,12H,6-7H2,1H3,(H3,25,26)(H,28,29,30)/t8-/m0/s1
InChIKeyPQAHSWXNYQKANM-QMMMGPOBSA-N
XLogP3.81
TPSA123.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.81
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
CID 129172374
[(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
CID 129172349
[(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
CID 129172327
[(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate
CID 129172275
N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-3-chloro-5-(fluoromethoxy)pyridine-2-carboxamide
CID 78060183
2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate
CID 139564340
N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-3,5-dichloropyridine-2-carboxamide
CID 88602760
[(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate
CID 139564364
[3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate
CID 118368954
N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide
CID 173093170
N-[6-[[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]methyl]-5-fluoro-2-pyridinyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 163731357
N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
CID 121278428

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
The IUPAC name of [(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate (CID 129172355) is [(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate.
What is the SMILES notation for [(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
The canonical SMILES for [(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate is [H]/N=C(\N)OCC(F)(F)[C@@H](C)c1nc(NC(=O)c2ncc(OCC(F)F)cc2Cl)ccc1F.
What is the InChIKey of [(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
The InChIKey is PQAHSWXNYQKANM-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H17ClF5N5O3/c1-8(18(23,24)7-32-17(25)26)14-11(20)2-3-13(28-14)29-16(30)15-10(19)4-9(5-27-15)31-6-12(21)22/h2-5,8,12H,6-7H2,1H3,(H3,25,26)(H,28,29,30)/t8-/m0/s1.
What are the key properties of [(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
[(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate has a molecular weight of 481.81 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate is sourced from PubChem (CID 129172355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).