[5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone

C17H12Cl2F4N2O2 — CID 176972538

IUPAC[5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C(c1cc(Cl)ccc1-c1cc(Cl)nc(OCC(F)F)c1)N1CC(F)(F)C1
InChIInChI=1S/C17H12Cl2F4N2O2/c18-10-1-2-11(12(5-10)16(26)25-7-17(22,23)8-25)9-3-13(19)24-15(4-9)27-6-14(20)21/h1-5,14H,6-8H2
InChIKeySRFSSTJFZXDLMO-UHFFFAOYSA-N
MW423.19 g/mol
LogP4.79
Rot. Bonds5

About [5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone

[5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 176972538) has the molecular formula C17H12Cl2F4N2O2 and a molecular weight of 423.19 g/mol. Its IUPAC name is [5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID176972538
Molecular FormulaC17H12Cl2F4N2O2
Molecular Weight423.19 g/mol
Exact Mass422.02
IUPAC Name[5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C(c1cc(Cl)ccc1-c1cc(Cl)nc(OCC(F)F)c1)N1CC(F)(F)C1
InChIInChI=1S/C17H12Cl2F4N2O2/c18-10-1-2-11(12(5-10)16(26)25-7-17(22,23)8-25)9-3-13(19)24-15(4-9)27-6-14(20)21/h1-5,14H,6-8H2
InChIKeySRFSSTJFZXDLMO-UHFFFAOYSA-N
XLogP4.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.19
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide
CID 176972379
N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide
CID 176972612
4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile
CID 176972687
6-chloro-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-1H-pyridin-2-one
CID 176972275
2,2-difluoroethyl 2-chloro-6-(2,2-difluoroethoxy)pyridine-3-carboxylate
CID 87426370
[4-[5-chloro-2-(2-methylpropoxy)benzoyl]piperazin-1-yl]-[5-chloro-2-(2-methylpropoxy)phenyl]methanone
CID 51059993
1-(2,5-dichlorophenyl)-2-(2,2-difluoroethoxy)ethanone
CID 82006425
4-chloro-2-(2,2-difluoroethoxy)benzoic acid
CID 61379224
(3,3-difluoroazetidin-1-yl)-(2-fluoro-5-iodophenyl)methanone
CID 58290528
N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen
CID 176972679
N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine
CID 176972606
(6-chloropyrazin-2-yl)-(3,3-difluoroazetidin-1-yl)methanone
CID 146001430

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone (CID 176972538) is [5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone is O=C(c1cc(Cl)ccc1-c1cc(Cl)nc(OCC(F)F)c1)N1CC(F)(F)C1.
What is the InChIKey of [5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is SRFSSTJFZXDLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F4N2O2/c18-10-1-2-11(12(5-10)16(26)25-7-17(22,23)8-25)9-3-13(19)24-15(4-9)27-6-14(20)21/h1-5,14H,6-8H2.
What are the key properties of [5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
[5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 423.19 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 176972538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).