(1R,5S,6R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C19H14ClF4N3O — CID 135125180

IUPAC(1R,5S,6R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H14ClF4N3O/c20-10-2-4-15(26-8-10)14(22)6-9-1-3-13(21)11(5-9)19(17(23)24)12-7-16(12)28-18(25)27-19/h1-6,8,12,16-17H,7H2,(H2,25,27)/b14-6-/t12-,16+,19+/m0/s1
InChIKeyYFHYGSFFXCLGBK-SUDDELGHSA-N
MW411.79 g/mol
LogP4.54
Rot. Bonds4

About (1R,5S,6R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 135125180) has the molecular formula C19H14ClF4N3O and a molecular weight of 411.79 g/mol. Its IUPAC name is (1R,5S,6R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-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-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID135125180
Molecular FormulaC19H14ClF4N3O
Molecular Weight411.79 g/mol
Exact Mass411.08
IUPAC Name(1R,5S,6R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H14ClF4N3O/c20-10-2-4-15(26-8-10)14(22)6-9-1-3-13(21)11(5-9)19(17(23)24)12-7-16(12)28-18(25)27-19/h1-6,8,12,16-17H,7H2,(H2,25,27)/b14-6-/t12-,16+,19+/m0/s1
InChIKeyYFHYGSFFXCLGBK-SUDDELGHSA-N
XLogP4.54
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S,6R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-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-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-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-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 135125180) is (1R,5S,6R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-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-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-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-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@@](c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of (1R,5S,6R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is YFHYGSFFXCLGBK-SUDDELGHSA-N. The full InChI is InChI=1S/C19H14ClF4N3O/c20-10-2-4-15(26-8-10)14(22)6-9-1-3-13(21)11(5-9)19(17(23)24)12-7-16(12)28-18(25)27-19/h1-6,8,12,16-17H,7H2,(H2,25,27)/b14-6-/t12-,16+,19+/m0/s1.
What are the key properties of (1R,5S,6R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 411.79 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 135125180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).