(1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C25H23F6N5O2S — CID 118866763

IUPAC(1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(Nc3nccc4cc(OCC(F)(F)C(F)F)cnc34)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C25H23F6N5O2S/c1-23(17-8-24(17,10-37-2)39-22(32)36-23)15-6-13(7-16(26)18(15)27)35-20-19-12(3-4-33-20)5-14(9-34-19)38-11-25(30,31)21(28)29/h3-7,9,17,21H,8,10-11H2,1-2H3,(H2,32,36)(H,33,35)/t17-,23+,24+/m0/s1
InChIKeyCSQMOOVCBXUVLZ-PKKBDPGCSA-N
MW571.55 g/mol
LogP5.61
Rot. Bonds9

About (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118866763) has the molecular formula C25H23F6N5O2S and a molecular weight of 571.55 g/mol. Its IUPAC name is (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118866763
Molecular FormulaC25H23F6N5O2S
Molecular Weight571.55 g/mol
Exact Mass571.15
IUPAC Name(1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(Nc3nccc4cc(OCC(F)(F)C(F)F)cnc34)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C25H23F6N5O2S/c1-23(17-8-24(17,10-37-2)39-22(32)36-23)15-6-13(7-16(26)18(15)27)35-20-19-12(3-4-33-20)5-14(9-34-19)38-11-25(30,31)21(28)29/h3-7,9,17,21H,8,10-11H2,1-2H3,(H2,32,36)(H,33,35)/t17-,23+,24+/m0/s1
InChIKeyCSQMOOVCBXUVLZ-PKKBDPGCSA-N
XLogP5.61
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118866763) is (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is COC[C@]12C[C@H]1[C@@](C)(c1cc(Nc3nccc4cc(OCC(F)(F)C(F)F)cnc34)cc(F)c1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is CSQMOOVCBXUVLZ-PKKBDPGCSA-N. The full InChI is InChI=1S/C25H23F6N5O2S/c1-23(17-8-24(17,10-37-2)39-22(32)36-23)15-6-13(7-16(26)18(15)27)35-20-19-12(3-4-33-20)5-14(9-34-19)38-11-25(30,31)21(28)29/h3-7,9,17,21H,8,10-11H2,1-2H3,(H2,32,36)(H,33,35)/t17-,23+,24+/m0/s1.
What are the key properties of (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 571.55 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118866763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).