5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine

C20H14ClF3N2O3 — CID 71105449

IUPAC5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(F)cc1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H14ClF3N2O3/c1-27-16-4-3-13(22)6-12(16)10-26-19-5-2-11(9-25-19)14-7-17-18(8-15(14)21)29-20(23,24)28-17/h2-9H,10H2,1H3,(H,25,26)
InChIKeyPHSVBTROLPTESE-UHFFFAOYSA-N
MW422.79 g/mol
LogP5.48
Rot. Bonds5

About 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine (PubChem CID 71105449) has the molecular formula C20H14ClF3N2O3 and a molecular weight of 422.79 g/mol. Its IUPAC name is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine
PubChem CID71105449
Molecular FormulaC20H14ClF3N2O3
Molecular Weight422.79 g/mol
Exact Mass422.06
IUPAC Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(F)cc1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H14ClF3N2O3/c1-27-16-4-3-13(22)6-12(16)10-26-19-5-2-11(9-25-19)14-7-17-18(8-15(14)21)29-20(23,24)28-17/h2-9H,10H2,1H3,(H,25,26)
InChIKeyPHSVBTROLPTESE-UHFFFAOYSA-N
XLogP5.48
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine (CID 71105449) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine is COc1ccc(F)cc1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine?
The InChIKey is PHSVBTROLPTESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O3/c1-27-16-4-3-13(22)6-12(16)10-26-19-5-2-11(9-25-19)14-7-17-18(8-15(14)21)29-20(23,24)28-17/h2-9H,10H2,1H3,(H,25,26).
What are the key properties of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine?
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine has a molecular weight of 422.79 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71105449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).