[(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

C22H21F2N5OS — CID 159488417

IUPAC[(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
SMILESCc1cnc2c(Cc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(CO)C[C@H]54)c3)nccc2n1
InChIInChI=1S/C22H21F2N5OS/c1-11-9-27-19-15(28-11)3-4-26-16(19)7-12-5-13(18(24)14(23)6-12)21(2)17-8-22(17,10-30)31-20(25)29-21/h3-6,9,17,30H,7-8,10H2,1-2H3,(H2,25,29)/t17-,21+,22+/m0/s1
InChIKeyVGRYPADWCCDNOT-MTNREXPMSA-N
MW441.51 g/mol
LogP3.23
Rot. Bonds4

About [(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

[(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 (PubChem CID 159488417) has the molecular formula C22H21F2N5OS and a molecular weight of 441.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159488417
Molecular FormulaC22H21F2N5OS
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name[(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
SMILESCc1cnc2c(Cc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(CO)C[C@H]54)c3)nccc2n1
InChIInChI=1S/C22H21F2N5OS/c1-11-9-27-19-15(28-11)3-4-26-16(19)7-12-5-13(18(24)14(23)6-12)21(2)17-8-22(17,10-30)31-20(25)29-21/h3-6,9,17,30H,7-8,10H2,1-2H3,(H2,25,29)/t17-,21+,22+/m0/s1
InChIKeyVGRYPADWCCDNOT-MTNREXPMSA-N
XLogP3.23
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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
(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,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
N-[3-[(1S,5R,6S)-3-amino-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 118866032
(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)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 159027920
[(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid
CID 118871902
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-[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,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,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone
CID 160961390

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cnc2c(Cc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(CO)C[C@H]54)c3)nccc2n1.
What is the InChIKey of [(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?
The InChIKey is VGRYPADWCCDNOT-MTNREXPMSA-N. The full InChI is InChI=1S/C22H21F2N5OS/c1-11-9-27-19-15(28-11)3-4-26-16(19)7-12-5-13(18(24)14(23)6-12)21(2)17-8-22(17,10-30)31-20(25)29-21/h3-6,9,17,30H,7-8,10H2,1-2H3,(H2,25,29)/t17-,21+,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 441.51 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159488417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).