(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

C21H18F3N5O2 — CID 158121454

IUPAC(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
SMILESCOc1cnc2c(Cc3ccc(F)c([C@@]4(C(F)F)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2n1
InChIInChI=1S/C21H18F3N5O2/c1-30-17-9-27-18-14(28-17)4-5-26-15(18)7-10-2-3-13(22)11(6-10)21(19(23)24)12-8-16(12)31-20(25)29-21/h2-6,9,12,16,19H,7-8H2,1H3,(H2,25,29)/t12-,16+,21+/m0/s1
InChIKeyFRQQCMNXRKAVLD-CFTTWAEZSA-N
MW429.40 g/mol
LogP2.96
Rot. Bonds5

About (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

(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 (PubChem CID 158121454) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158121454
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name(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
SMILESCOc1cnc2c(Cc3ccc(F)c([C@@]4(C(F)F)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2n1
InChIInChI=1S/C21H18F3N5O2/c1-30-17-9-27-18-14(28-17)4-5-26-15(18)7-10-2-3-13(22)11(6-10)21(19(23)24)12-8-16(12)31-20(25)29-21/h2-6,9,12,16,19H,7-8H2,1H3,(H2,25,29)/t12-,16+,21+/m0/s1
InChIKeyFRQQCMNXRKAVLD-CFTTWAEZSA-N
XLogP2.96
TPSA95.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 160717024
(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
(1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 148808402
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone
CID 160556849
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone
CID 148972881
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
(1R,5S)-5-[2,6-difluoro-3-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126755322
(1S,5R,6S)-5-[2,6-difluoro-3-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90441954
3-[2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]cyclobutan-1-one
CID 159181973
(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
(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401361
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone
CID 161134711

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cnc2c(Cc3ccc(F)c([C@@]4(C(F)F)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2n1.
What is the InChIKey of (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?
The InChIKey is FRQQCMNXRKAVLD-CFTTWAEZSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-30-17-9-27-18-14(28-17)4-5-26-15(18)7-10-2-3-13(22)11(6-10)21(19(23)24)12-8-16(12)31-20(25)29-21/h2-6,9,12,16,19H,7-8H2,1H3,(H2,25,29)/t12-,16+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158121454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).