(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

C24H20F2N6O2S — CID 159186085

IUPAC(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
SMILESNC1=N[C@](CF)(c2cc(Cc3nccc4nc(OCc5ncco5)cnc34)ccc2F)[C@H]2C[C@@H]2S1
InChIInChI=1S/C24H20F2N6O2S/c25-12-24(15-9-19(15)35-23(27)32-24)14-7-13(1-2-16(14)26)8-18-22-17(3-4-28-18)31-20(10-30-22)34-11-21-29-5-6-33-21/h1-7,10,15,19H,8-9,11-12H2,(H2,27,32)/t15-,19-,24+/m0/s1
InChIKeyKNMSQZIKIFSFCC-QJQUAVMFSA-N
MW494.53 g/mol
LogP3.94
Rot. Bonds7

About (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

(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 (PubChem CID 159186085) has the molecular formula C24H20F2N6O2S and a molecular weight of 494.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159186085
Molecular FormulaC24H20F2N6O2S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC Name(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
SMILESNC1=N[C@](CF)(c2cc(Cc3nccc4nc(OCc5ncco5)cnc34)ccc2F)[C@H]2C[C@@H]2S1
InChIInChI=1S/C24H20F2N6O2S/c25-12-24(15-9-19(15)35-23(27)32-24)14-7-13(1-2-16(14)26)8-18-22-17(3-4-28-18)31-20(10-30-22)34-11-21-29-5-6-33-21/h1-7,10,15,19H,8-9,11-12H2,(H2,27,32)/t15-,19-,24+/m0/s1
InChIKeyKNMSQZIKIFSFCC-QJQUAVMFSA-N
XLogP3.94
TPSA112.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(1S,5S,6S)-5-(fluoromethyl)-5-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]methyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 153155039
4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile
CID 146925311
(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)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 157391376
(1S,5S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126488038
(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide
CID 118866282
(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
4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile;(1S,5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)methyl]-2,3-difluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methane
CID 159608791
(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)methyl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 158121454
(5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435135
8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile
CID 149375291
(5S,6R)-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 145015610

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=N[C@](CF)(c2cc(Cc3nccc4nc(OCc5ncco5)cnc34)ccc2F)[C@H]2C[C@@H]2S1.
What is the InChIKey of (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?
The InChIKey is KNMSQZIKIFSFCC-QJQUAVMFSA-N. The full InChI is InChI=1S/C24H20F2N6O2S/c25-12-24(15-9-19(15)35-23(27)32-24)14-7-13(1-2-16(14)26)8-18-22-17(3-4-28-18)31-20(10-30-22)34-11-21-29-5-6-33-21/h1-7,10,15,19H,8-9,11-12H2,(H2,27,32)/t15-,19-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159186085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).