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

C19H14ClF3N6O — CID 90441953

IUPAC(1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H14ClF3N6O/c20-8-3-13-15(25-6-8)16(27-7-26-13)28-9-1-2-12(21)10(4-9)19(17(22)23)11-5-14(11)30-18(24)29-19/h1-4,6-7,11,14,17H,5H2,(H2,24,29)(H,26,27,28)/t11-,14+,19+/m0/s1
InChIKeyIIDQFKOUXAAVEJ-GEDNVKPRSA-N
MW434.81 g/mol
LogP3.75
Rot. Bonds4

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

(1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90441953) has the molecular formula C19H14ClF3N6O and a molecular weight of 434.81 g/mol. Its IUPAC name is (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90441953
Molecular FormulaC19H14ClF3N6O
Molecular Weight434.81 g/mol
Exact Mass434.09
IUPAC Name(1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H14ClF3N6O/c20-8-3-13-15(25-6-8)16(27-7-26-13)28-9-1-2-12(21)10(4-9)19(17(22)23)11-5-14(11)30-18(24)29-19/h1-4,6-7,11,14,17H,5H2,(H2,24,29)(H,26,27,28)/t11-,14+,19+/m0/s1
InChIKeyIIDQFKOUXAAVEJ-GEDNVKPRSA-N
XLogP3.75
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-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-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90441953) is (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@@](c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is IIDQFKOUXAAVEJ-GEDNVKPRSA-N. The full InChI is InChI=1S/C19H14ClF3N6O/c20-8-3-13-15(25-6-8)16(27-7-26-13)28-9-1-2-12(21)10(4-9)19(17(22)23)11-5-14(11)30-18(24)29-19/h1-4,6-7,11,14,17H,5H2,(H2,24,29)(H,26,27,28)/t11-,14+,19+/m0/s1.
What are the key properties of (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 434.81 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90441953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).