(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C20H17F3N6O2 — CID 90441967

IUPAC(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@@]4(C(F)F)N=C(N)O[C@@H]5C[C@@H]54)c3)ncnc2c1
InChIInChI=1S/C20H17F3N6O2/c1-30-10-5-14-16(25-7-10)17(27-8-26-14)28-9-2-3-13(21)11(4-9)20(18(22)23)12-6-15(12)31-19(24)29-20/h2-5,7-8,12,15,18H,6H2,1H3,(H2,24,29)(H,26,27,28)/t12-,15+,20+/m0/s1
InChIKeyFFBACYABQQVGMT-PGICJIBASA-N
MW430.39 g/mol
LogP3.11
Rot. Bonds5

About (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90441967) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]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-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90441967
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@@]4(C(F)F)N=C(N)O[C@@H]5C[C@@H]54)c3)ncnc2c1
InChIInChI=1S/C20H17F3N6O2/c1-30-10-5-14-16(25-7-10)17(27-8-26-14)28-9-2-3-13(21)11(4-9)20(18(22)23)12-6-15(12)31-19(24)29-20/h2-5,7-8,12,15,18H,6H2,1H3,(H2,24,29)(H,26,27,28)/t12-,15+,20+/m0/s1
InChIKeyFFBACYABQQVGMT-PGICJIBASA-N
XLogP3.11
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]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-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90441967) is (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]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-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]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-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is COc1cnc2c(Nc3ccc(F)c([C@@]4(C(F)F)N=C(N)O[C@@H]5C[C@@H]54)c3)ncnc2c1.
What is the InChIKey of (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is FFBACYABQQVGMT-PGICJIBASA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-30-10-5-14-16(25-7-10)17(27-8-26-14)28-9-2-3-13(21)11(4-9)20(18(22)23)12-6-15(12)31-19(24)29-20/h2-5,7-8,12,15,18H,6H2,1H3,(H2,24,29)(H,26,27,28)/t12-,15+,20+/m0/s1.
What are the key properties of (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 430.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90441967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).