5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine

C20H17ClFN3O2 — CID 71105463

IUPAC5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine
SMILESCc1cc(F)ccc1CNc1ccc(-c2nc3c(cc2Cl)OCCO3)cn1
InChIInChI=1S/C20H17ClFN3O2/c1-12-8-15(22)4-2-13(12)10-23-18-5-3-14(11-24-18)19-16(21)9-17-20(25-19)27-7-6-26-17/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24)
InChIKeyTYLYZQCUXXHCHC-UHFFFAOYSA-N
MW385.83 g/mol
LogP4.63
Rot. Bonds4

About 5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine

5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine (PubChem CID 71105463) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is 5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine
PubChem CID71105463
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Name5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine
SMILESCc1cc(F)ccc1CNc1ccc(-c2nc3c(cc2Cl)OCCO3)cn1
InChIInChI=1S/C20H17ClFN3O2/c1-12-8-15(22)4-2-13(12)10-23-18-5-3-14(11-24-18)19-16(21)9-17-20(25-19)27-7-6-26-17/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24)
InChIKeyTYLYZQCUXXHCHC-UHFFFAOYSA-N
XLogP4.63
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine (CID 71105463) is 5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine is Cc1cc(F)ccc1CNc1ccc(-c2nc3c(cc2Cl)OCCO3)cn1.
What is the InChIKey of 5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine?
The InChIKey is TYLYZQCUXXHCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c1-12-8-15(22)4-2-13(12)10-23-18-5-3-14(11-24-18)19-16(21)9-17-20(25-19)27-7-6-26-17/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24).
What are the key properties of 5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine?
5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine has a molecular weight of 385.83 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71105463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).