(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

C25H22F3N7O2S — CID 130435079

IUPAC(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
SMILESCc1coc(COc2cnc3c(Nc4ccc(F)c([C@@]5(CF)N=C(N)S[C@@]6(CF)C[C@H]65)c4)nccc3n2)n1
InChIInChI=1S/C25H22F3N7O2S/c1-13-9-36-20(32-13)10-37-19-8-31-21-17(34-19)4-5-30-22(21)33-14-2-3-16(28)15(6-14)25(12-27)18-7-24(18,11-26)38-23(29)35-25/h2-6,8-9,18H,7,10-12H2,1H3,(H2,29,35)(H,30,33)/t18-,24-,25-/m1/s1
InChIKeyOAPQWCLDONPNBN-ZYKLXPEUSA-N
MW541.56 g/mol
LogP4.74
Rot. Bonds8

About (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

(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 (PubChem CID 130435079) has the molecular formula C25H22F3N7O2S and a molecular weight of 541.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130435079
Molecular FormulaC25H22F3N7O2S
Molecular Weight541.56 g/mol
Exact Mass541.15
IUPAC Name(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
SMILESCc1coc(COc2cnc3c(Nc4ccc(F)c([C@@]5(CF)N=C(N)S[C@@]6(CF)C[C@H]65)c4)nccc3n2)n1
InChIInChI=1S/C25H22F3N7O2S/c1-13-9-36-20(32-13)10-37-19-8-31-21-17(34-19)4-5-30-22(21)33-14-2-3-16(28)15(6-14)25(12-27)18-7-24(18,11-26)38-23(29)35-25/h2-6,8-9,18H,7,10-12H2,1H3,(H2,29,35)(H,30,33)/t18-,24-,25-/m1/s1
InChIKeyOAPQWCLDONPNBN-ZYKLXPEUSA-N
XLogP4.74
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(1S,5S,6S)-5-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866581
(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)-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
(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 118865837
(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,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
CID 118866895
(4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine
CID 126488763
(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,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,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)-1-[(1R,5S,6S)-3-amino-5-[2-fluoro-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-1-yl]-2,2,2-trifluoroethanol
CID 118866368

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1coc(COc2cnc3c(Nc4ccc(F)c([C@@]5(CF)N=C(N)S[C@@]6(CF)C[C@H]65)c4)nccc3n2)n1.
What is the InChIKey of (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?
The InChIKey is OAPQWCLDONPNBN-ZYKLXPEUSA-N. The full InChI is InChI=1S/C25H22F3N7O2S/c1-13-9-36-20(32-13)10-37-19-8-31-21-17(34-19)4-5-30-22(21)33-14-2-3-16(28)15(6-14)25(12-27)18-7-24(18,11-26)38-23(29)35-25/h2-6,8-9,18H,7,10-12H2,1H3,(H2,29,35)(H,30,33)/t18-,24-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.56 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130435079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).