(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

C25H21F3N6O2S — CID 146931531

IUPAC(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
SMILESC[C@]1(c2cc(Cc3nccc4nc(OCc5ncco5)cnc34)cc(F)c2F)N=C(N)S[C@@]2(CF)C[C@H]21
InChIInChI=1S/C25H21F3N6O2S/c1-24(18-9-25(18,12-26)37-23(29)34-24)14-6-13(7-15(27)21(14)28)8-17-22-16(2-3-30-17)33-19(10-32-22)36-11-20-31-4-5-35-20/h2-7,10,18H,8-9,11-12H2,1H3,(H2,29,34)/t18-,24+,25+/m0/s1
InChIKeyAFCVENQUMHXUFS-PISWEHOVSA-N
MW526.54 g/mol
LogP4.47
Rot. Bonds7

About (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

(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 (PubChem CID 146931531) has the molecular formula C25H21F3N6O2S and a molecular weight of 526.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146931531
Molecular FormulaC25H21F3N6O2S
Molecular Weight526.54 g/mol
Exact Mass526.14
IUPAC Name(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
SMILESC[C@]1(c2cc(Cc3nccc4nc(OCc5ncco5)cnc34)cc(F)c2F)N=C(N)S[C@@]2(CF)C[C@H]21
InChIInChI=1S/C25H21F3N6O2S/c1-24(18-9-25(18,12-26)37-23(29)34-24)14-6-13(7-15(27)21(14)28)8-17-22-16(2-3-30-17)33-19(10-32-22)36-11-20-31-4-5-35-20/h2-7,10,18H,8-9,11-12H2,1H3,(H2,29,34)/t18-,24+,25+/m0/s1
InChIKeyAFCVENQUMHXUFS-PISWEHOVSA-N
XLogP4.47
TPSA112.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

[(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(2-methylpyrido[3,4-b]pyrazin-5-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
CID 159488417
(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 158455496
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,6R)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]methyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 159186085
(1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 157391376
(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)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126488255
(1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866816
(1S,5S,6S)-1,5-bis(fluoromethyl)-5-[2-fluoro-5-[[2-[(4-methyl-1,3-oxazol-2-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435079
(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
(1S,5S)-5-(5-amino-2,3-difluorophenyl)-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126487951
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(c2cc(Cc3nccc4nc(OCc5ncco5)cnc34)cc(F)c2F)N=C(N)S[C@@]2(CF)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is AFCVENQUMHXUFS-PISWEHOVSA-N. The full InChI is InChI=1S/C25H21F3N6O2S/c1-24(18-9-25(18,12-26)37-23(29)34-24)14-6-13(7-15(27)21(14)28)8-17-22-16(2-3-30-17)33-19(10-32-22)36-11-20-31-4-5-35-20/h2-7,10,18H,8-9,11-12H2,1H3,(H2,29,34)/t18-,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146931531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).