[(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate

C16H16F5N7O2 — CID 129172349

IUPAC[(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-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(C(F)F)nc2N)ccc1F
InChIInChI=1S/C16H16F5N7O2/c1-6(16(20,21)5-30-15(23)24)10-7(17)2-3-9(27-10)28-14(29)11-13(22)26-8(4-25-11)12(18)19/h2-4,6,12H,5H2,1H3,(H2,22,26)(H3,23,24)(H,27,28,29)/t6-/m0/s1
InChIKeyAKFVXGCHBAADKR-LURJTMIESA-N
MW433.34 g/mol
LogP2.43
Rot. Bonds7

About [(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate

[(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate (PubChem CID 129172349) has the molecular formula C16H16F5N7O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is [(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate.

Molecular Properties

Compound Name[(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
PubChem CID129172349
Molecular FormulaC16H16F5N7O2
Molecular Weight433.34 g/mol
Exact Mass433.13
IUPAC Name[(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-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(C(F)F)nc2N)ccc1F
InChIInChI=1S/C16H16F5N7O2/c1-6(16(20,21)5-30-15(23)24)10-7(17)2-3-9(27-10)28-14(29)11-13(22)26-8(4-25-11)12(18)19/h2-4,6,12H,5H2,1H3,(H2,22,26)(H3,23,24)(H,27,28,29)/t6-/m0/s1
InChIKeyAKFVXGCHBAADKR-LURJTMIESA-N
XLogP2.43
TPSA152.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
The IUPAC name of [(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate (CID 129172349) is [(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate.
What is the SMILES notation for [(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
The canonical SMILES for [(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-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(C(F)F)nc2N)ccc1F.
What is the InChIKey of [(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
The InChIKey is AKFVXGCHBAADKR-LURJTMIESA-N. The full InChI is InChI=1S/C16H16F5N7O2/c1-6(16(20,21)5-30-15(23)24)10-7(17)2-3-9(27-10)28-14(29)11-13(22)26-8(4-25-11)12(18)19/h2-4,6,12H,5H2,1H3,(H2,22,26)(H3,23,24)(H,27,28,29)/t6-/m0/s1.
What are the key properties of [(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
[(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate has a molecular weight of 433.34 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate is sourced from PubChem (CID 129172349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).