(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

C26H23F3N6O3S — CID 118866605

IUPAC(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
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(Nc3ncc(F)c4cc(OCc5ncco5)cnc34)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C26H23F3N6O3S/c1-25(19-8-26(19,12-36-2)39-24(30)35-25)16-5-13(6-17(27)21(16)29)34-23-22-15(18(28)10-33-23)7-14(9-32-22)38-11-20-31-3-4-37-20/h3-7,9-10,19H,8,11-12H2,1-2H3,(H2,30,35)(H,33,34)/t19-,25+,26+/m0/s1
InChIKeyPWTKMVLSFSKWMP-AFWDCEBSSA-N
MW556.57 g/mol
LogP5.04
Rot. Bonds8

About (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

(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 (PubChem CID 118866605) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118866605
Molecular FormulaC26H23F3N6O3S
Molecular Weight556.57 g/mol
Exact Mass556.15
IUPAC Name(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
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(Nc3ncc(F)c4cc(OCc5ncco5)cnc34)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C26H23F3N6O3S/c1-25(19-8-26(19,12-36-2)39-24(30)35-25)16-5-13(6-17(27)21(16)29)34-23-22-15(18(28)10-33-23)7-14(9-32-22)38-11-20-31-3-4-37-20/h3-7,9-10,19H,8,11-12H2,1-2H3,(H2,30,35)(H,33,34)/t19-,25+,26+/m0/s1
InChIKeyPWTKMVLSFSKWMP-AFWDCEBSSA-N
XLogP5.04
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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-[[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
(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,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
CID 126488434
2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethanone
CID 149438048
(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)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide
CID 126487659
(1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine
CID 126488448
(1S,5S,6S)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]methyl]phenyl]-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 146931531
(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
(1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866171
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@]12C[C@H]1[C@@](C)(c1cc(Nc3ncc(F)c4cc(OCc5ncco5)cnc34)cc(F)c1F)N=C(N)S2.
What is the InChIKey of (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?
The InChIKey is PWTKMVLSFSKWMP-AFWDCEBSSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c1-25(19-8-26(19,12-36-2)39-24(30)35-25)16-5-13(6-17(27)21(16)29)34-23-22-15(18(28)10-33-23)7-14(9-32-22)38-11-20-31-3-4-37-20/h3-7,9-10,19H,8,11-12H2,1-2H3,(H2,30,35)(H,33,34)/t19-,25+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 556.57 g/mol, XLogP of 5.04, 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-[[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 is sourced from PubChem (CID 118866605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).