5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine

C16H17ClFN3O2S — CID 123286865

IUPAC5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine
SMILESO=S1(=O)CCC(CNc2cncc(-c3cc(F)ncc3Cl)c2)CC1
InChIInChI=1S/C16H17ClFN3O2S/c17-15-10-21-16(18)6-14(15)12-5-13(9-19-8-12)20-7-11-1-3-24(22,23)4-2-11/h5-6,8-11,20H,1-4,7H2
InChIKeyHRLCKYANPRGJKM-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.17
Rot. Bonds4

About 5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine

5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine (PubChem CID 123286865) has the molecular formula C16H17ClFN3O2S and a molecular weight of 369.85 g/mol. Its IUPAC name is 5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine
PubChem CID123286865
Molecular FormulaC16H17ClFN3O2S
Molecular Weight369.85 g/mol
Exact Mass369.07
IUPAC Name5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine
SMILESO=S1(=O)CCC(CNc2cncc(-c3cc(F)ncc3Cl)c2)CC1
InChIInChI=1S/C16H17ClFN3O2S/c17-15-10-21-16(18)6-14(15)12-5-13(9-19-8-12)20-7-11-1-3-24(22,23)4-2-11/h5-6,8-11,20H,1-4,7H2
InChIKeyHRLCKYANPRGJKM-UHFFFAOYSA-N
XLogP3.17
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine?
The IUPAC name of 5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine (CID 123286865) is 5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine.
What is the SMILES notation for 5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine?
The canonical SMILES for 5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine is O=S1(=O)CCC(CNc2cncc(-c3cc(F)ncc3Cl)c2)CC1.
What is the InChIKey of 5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine?
The InChIKey is HRLCKYANPRGJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2S/c17-15-10-21-16(18)6-14(15)12-5-13(9-19-8-12)20-7-11-1-3-24(22,23)4-2-11/h5-6,8-11,20H,1-4,7H2.
What are the key properties of 5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine?
5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine has a molecular weight of 369.85 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine is sourced from PubChem (CID 123286865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).