3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane

C23H29ClF2N4O2S — CID 160975384

IUPAC3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane
SMILESCN=S(C)(=O)C(C)c1ccc(C)nc1.O=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CC1
InChIInChI=1S/C13H13ClF2N2O.C10H16N2OS/c14-12-4-1-9(6-17-12)7-18(8-13(15)16)10-2-3-11(19)5-10;1-8-5-6-10(7-12-8)9(2)14(4,13)11-3/h1,4-6,13H,2-3,7-8H2;5-7,9H,1-4H3
InChIKeySYUJQARENANPNW-UHFFFAOYSA-N
MW499.03 g/mol
LogP5.23
Rot. Bonds7

About 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane

3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane (PubChem CID 160975384) has the molecular formula C23H29ClF2N4O2S and a molecular weight of 499.03 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane
PubChem CID160975384
Molecular FormulaC23H29ClF2N4O2S
Molecular Weight499.03 g/mol
Exact Mass498.17
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane
SMILESCN=S(C)(=O)C(C)c1ccc(C)nc1.O=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CC1
InChIInChI=1S/C13H13ClF2N2O.C10H16N2OS/c14-12-4-1-9(6-17-12)7-18(8-13(15)16)10-2-3-11(19)5-10;1-8-5-6-10(7-12-8)9(2)14(4,13)11-3/h1,4-6,13H,2-3,7-8H2;5-7,9H,1-4H3
InChIKeySYUJQARENANPNW-UHFFFAOYSA-N
XLogP5.23
TPSA75.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane (CID 160975384) is 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane is CN=S(C)(=O)C(C)c1ccc(C)nc1.O=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CC1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?
The InChIKey is SYUJQARENANPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O.C10H16N2OS/c14-12-4-1-9(6-17-12)7-18(8-13(15)16)10-2-3-11(19)5-10;1-8-5-6-10(7-12-8)9(2)14(4,13)11-3/h1,4-6,13H,2-3,7-8H2;5-7,9H,1-4H3.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?
3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane has a molecular weight of 499.03 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane is sourced from PubChem (CID 160975384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).