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

C16H17F4N7O3 — CID 129172327

IUPAC[(3S)-3-[6-[[3-amino-5-(fluoromethoxy)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(OCF)nc2N)ccc1F
InChIInChI=1S/C16H17F4N7O3/c1-7(16(19,20)5-29-15(22)23)11-8(18)2-3-9(25-11)26-14(28)12-13(21)27-10(4-24-12)30-6-17/h2-4,7H,5-6H2,1H3,(H2,21,27)(H3,22,23)(H,25,26,28)/t7-/m0/s1
InChIKeyAMXDVUWUOXFLAR-ZETCQYMHSA-N
MW431.35 g/mol
LogP1.80
Rot. Bonds8

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

[(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate (PubChem CID 129172327) has the molecular formula C16H17F4N7O3 and a molecular weight of 431.35 g/mol. Its IUPAC name is [(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate.

Molecular Properties

Compound Name[(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
PubChem CID129172327
Molecular FormulaC16H17F4N7O3
Molecular Weight431.35 g/mol
Exact Mass431.13
IUPAC Name[(3S)-3-[6-[[3-amino-5-(fluoromethoxy)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(OCF)nc2N)ccc1F
InChIInChI=1S/C16H17F4N7O3/c1-7(16(19,20)5-29-15(22)23)11-8(18)2-3-9(25-11)26-14(28)12-13(21)27-10(4-24-12)30-6-17/h2-4,7H,5-6H2,1H3,(H2,21,27)(H3,22,23)(H,25,26,28)/t7-/m0/s1
InChIKeyAMXDVUWUOXFLAR-ZETCQYMHSA-N
XLogP1.80
TPSA162.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
The IUPAC name of [(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate (CID 129172327) is [(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate.
What is the SMILES notation for [(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
The canonical SMILES for [(3S)-3-[6-[[3-amino-5-(fluoromethoxy)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(OCF)nc2N)ccc1F.
What is the InChIKey of [(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
The InChIKey is AMXDVUWUOXFLAR-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H17F4N7O3/c1-7(16(19,20)5-29-15(22)23)11-8(18)2-3-9(25-11)26-14(28)12-13(21)27-10(4-24-12)30-6-17/h2-4,7H,5-6H2,1H3,(H2,21,27)(H3,22,23)(H,25,26,28)/t7-/m0/s1.
What are the key properties of [(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
[(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate has a molecular weight of 431.35 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate is sourced from PubChem (CID 129172327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).