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

C26H24F2N6O2S2 — CID 118865893

IUPAC(1S,5S,6S)-5-[2,3-difluoro-5-[[3-(1,3-thiazol-2-ylmethoxy)-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(OCc5nccs5)cnc34)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C26H24F2N6O2S2/c1-25(19-10-26(19,13-35-2)38-24(29)34-25)17-8-15(9-18(27)21(17)28)33-23-22-14(3-4-31-23)7-16(11-32-22)36-12-20-30-5-6-37-20/h3-9,11,19H,10,12-13H2,1-2H3,(H2,29,34)(H,31,33)/t19-,25+,26+/m0/s1
InChIKeyMDJOZRCWPZQUDK-AFWDCEBSSA-N
MW554.65 g/mol
LogP5.37
Rot. Bonds8

About (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(1,3-thiazol-2-ylmethoxy)-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-(1,3-thiazol-2-ylmethoxy)-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 118865893) has the molecular formula C26H24F2N6O2S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(1,3-thiazol-2-ylmethoxy)-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-(1,3-thiazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118865893
Molecular FormulaC26H24F2N6O2S2
Molecular Weight554.65 g/mol
Exact Mass554.14
IUPAC Name(1S,5S,6S)-5-[2,3-difluoro-5-[[3-(1,3-thiazol-2-ylmethoxy)-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(OCc5nccs5)cnc34)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C26H24F2N6O2S2/c1-25(19-10-26(19,13-35-2)38-24(29)34-25)17-8-15(9-18(27)21(17)28)33-23-22-14(3-4-31-23)7-16(11-32-22)36-12-20-30-5-6-37-20/h3-9,11,19H,10,12-13H2,1-2H3,(H2,29,34)(H,31,33)/t19-,25+,26+/m0/s1
InChIKeyMDJOZRCWPZQUDK-AFWDCEBSSA-N
XLogP5.37
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(1,3-thiazol-2-ylmethoxy)-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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Related Compounds

(1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435261
(1S,5R,6S)-5-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866079
(1S,5S,6S)-5-[2,3-difluoro-5-[[5-fluoro-3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866605
(1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]methyl]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 158766192
(4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 130435330
(4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 130435030
(1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118865879
8-[3-[(4S,5S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118884794
(1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866392
(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866577
(1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866236
(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866630

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(1,3-thiazol-2-ylmethoxy)-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-(1,3-thiazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118865893) is (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(1,3-thiazol-2-ylmethoxy)-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-(1,3-thiazol-2-ylmethoxy)-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-(1,3-thiazol-2-ylmethoxy)-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(OCc5nccs5)cnc34)cc(F)c1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(1,3-thiazol-2-ylmethoxy)-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 MDJOZRCWPZQUDK-AFWDCEBSSA-N. The full InChI is InChI=1S/C26H24F2N6O2S2/c1-25(19-10-26(19,13-35-2)38-24(29)34-25)17-8-15(9-18(27)21(17)28)33-23-22-14(3-4-31-23)7-16(11-32-22)36-12-20-30-5-6-37-20/h3-9,11,19H,10,12-13H2,1-2H3,(H2,29,34)(H,31,33)/t19-,25+,26+/m0/s1.
What are the key properties of (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(1,3-thiazol-2-ylmethoxy)-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-(1,3-thiazol-2-ylmethoxy)-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 554.65 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[2,3-difluoro-5-[[3-(1,3-thiazol-2-ylmethoxy)-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 118865893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).