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

C18H16ClF3N4O — CID 118232935

IUPAC(1R,5S,6R)-5-[5-[(5-chloro-2-pyridinyl)methylamino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cc(NCc3ccc(Cl)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C18H16ClF3N4O/c19-9-1-2-11(24-7-9)8-25-10-3-4-14(20)12(5-10)18(16(21)22)13-6-15(13)27-17(23)26-18/h1-5,7,13,15-16,25H,6,8H2,(H2,23,26)/t13-,15+,18+/m0/s1
InChIKeySBYSXUHBXCZGCH-JCKWVBRZSA-N
MW396.80 g/mol
LogP3.68
Rot. Bonds5

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

(1R,5S,6R)-5-[5-[(5-chloro-2-pyridinyl)methylamino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118232935) has the molecular formula C18H16ClF3N4O and a molecular weight of 396.80 g/mol. Its IUPAC name is (1R,5S,6R)-5-[5-[(5-chloro-2-pyridinyl)methylamino]-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-[(5-chloro-2-pyridinyl)methylamino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118232935
Molecular FormulaC18H16ClF3N4O
Molecular Weight396.80 g/mol
Exact Mass396.10
IUPAC Name(1R,5S,6R)-5-[5-[(5-chloro-2-pyridinyl)methylamino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cc(NCc3ccc(Cl)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C18H16ClF3N4O/c19-9-1-2-11(24-7-9)8-25-10-3-4-14(20)12(5-10)18(16(21)22)13-6-15(13)27-17(23)26-18/h1-5,7,13,15-16,25H,6,8H2,(H2,23,26)/t13-,15+,18+/m0/s1
InChIKeySBYSXUHBXCZGCH-JCKWVBRZSA-N
XLogP3.68
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6R)-5-[5-[(5-chloro-2-pyridinyl)methylamino]-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-[(5-chloro-2-pyridinyl)methylamino]-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-[(5-chloro-2-pyridinyl)methylamino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118232935) is (1R,5S,6R)-5-[5-[(5-chloro-2-pyridinyl)methylamino]-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-[(5-chloro-2-pyridinyl)methylamino]-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-[(5-chloro-2-pyridinyl)methylamino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@@](c2cc(NCc3ccc(Cl)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of (1R,5S,6R)-5-[5-[(5-chloro-2-pyridinyl)methylamino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is SBYSXUHBXCZGCH-JCKWVBRZSA-N. The full InChI is InChI=1S/C18H16ClF3N4O/c19-9-1-2-11(24-7-9)8-25-10-3-4-14(20)12(5-10)18(16(21)22)13-6-15(13)27-17(23)26-18/h1-5,7,13,15-16,25H,6,8H2,(H2,23,26)/t13-,15+,18+/m0/s1.
What are the key properties of (1R,5S,6R)-5-[5-[(5-chloro-2-pyridinyl)methylamino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-[5-[(5-chloro-2-pyridinyl)methylamino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 396.80 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-[5-[(5-chloro-2-pyridinyl)methylamino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118232935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).