2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane

C25H29Cl3F4N6O2 — CID 161154469

IUPAC2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane
SMILESC.Nc1cccc(N2CC3C(C2)C3(F)F)n1.O=C(CCl)Nc1cccc(N2CC3C(C2)C3(F)F)n1.O=C(Cl)CCl
InChIInChI=1S/C12H12ClF2N3O.C10H11F2N3.C2H2Cl2O.CH4/c13-4-11(19)17-9-2-1-3-10(16-9)18-5-7-8(6-18)12(7,14)15;11-10(12)6-4-15(5-7(6)10)9-3-1-2-8(13)14-9;3-1-2(4)5;/h1-3,7-8H,4-6H2,(H,16,17,19);1-3,6-7H,4-5H2,(H2,13,14);1H2;1H4
InChIKeyUPCNMEPAUSIUGV-UHFFFAOYSA-N
MW627.90 g/mol
LogP4.95
Rot. Bonds5

About 2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane

2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane (PubChem CID 161154469) has the molecular formula C25H29Cl3F4N6O2 and a molecular weight of 627.90 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane.

Molecular Properties

Compound Name2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane
PubChem CID161154469
Molecular FormulaC25H29Cl3F4N6O2
Molecular Weight627.90 g/mol
Exact Mass626.14
IUPAC Name2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane
SMILESC.Nc1cccc(N2CC3C(C2)C3(F)F)n1.O=C(CCl)Nc1cccc(N2CC3C(C2)C3(F)F)n1.O=C(Cl)CCl
InChIInChI=1S/C12H12ClF2N3O.C10H11F2N3.C2H2Cl2O.CH4/c13-4-11(19)17-9-2-1-3-10(16-9)18-5-7-8(6-18)12(7,14)15;11-10(12)6-4-15(5-7(6)10)9-3-1-2-8(13)14-9;3-1-2(4)5;/h1-3,7-8H,4-6H2,(H,16,17,19);1-3,6-7H,4-5H2,(H2,13,14);1H2;1H4
InChIKeyUPCNMEPAUSIUGV-UHFFFAOYSA-N
XLogP4.95
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.90
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane?
The IUPAC name of 2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane (CID 161154469) is 2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane.
What is the SMILES notation for 2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane?
The canonical SMILES for 2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane is C.Nc1cccc(N2CC3C(C2)C3(F)F)n1.O=C(CCl)Nc1cccc(N2CC3C(C2)C3(F)F)n1.O=C(Cl)CCl.
What is the InChIKey of 2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane?
The InChIKey is UPCNMEPAUSIUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3O.C10H11F2N3.C2H2Cl2O.CH4/c13-4-11(19)17-9-2-1-3-10(16-9)18-5-7-8(6-18)12(7,14)15;11-10(12)6-4-15(5-7(6)10)9-3-1-2-8(13)14-9;3-1-2(4)5;/h1-3,7-8H,4-6H2,(H,16,17,19);1-3,6-7H,4-5H2,(H2,13,14);1H2;1H4.
What are the key properties of 2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane?
2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane has a molecular weight of 627.90 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;2-chloro-N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]acetamide;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;methane is sourced from PubChem (CID 161154469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).