5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine

C41H33ClF4N4O4 — CID 159032603

IUPAC5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
SMILESCc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OCCO2.Fc1cccc(F)c1CNc1ccc(-c2cc3c(cc2Cl)OCCO3)cn1
InChIInChI=1S/C21H18F2N2O2.C20H15ClF2N2O2/c1-13-9-19-20(27-8-7-26-19)10-15(13)14-5-6-21(24-11-14)25-12-16-17(22)3-2-4-18(16)23;21-15-9-19-18(26-6-7-27-19)8-13(15)12-4-5-20(24-10-12)25-11-14-16(22)2-1-3-17(14)23/h2-6,9-11H,7-8,12H2,1H3,(H,24,25);1-5,8-10H,6-7,11H2,(H,24,25)
InChIKeyJVBHSKUPLPOPIW-UHFFFAOYSA-N
MW757.18 g/mol
LogP9.78
Rot. Bonds8

About 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine

5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine (PubChem CID 159032603) has the molecular formula C41H33ClF4N4O4 and a molecular weight of 757.18 g/mol. Its IUPAC name is 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
PubChem CID159032603
Molecular FormulaC41H33ClF4N4O4
Molecular Weight757.18 g/mol
Exact Mass756.21
IUPAC Name5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
SMILESCc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OCCO2.Fc1cccc(F)c1CNc1ccc(-c2cc3c(cc2Cl)OCCO3)cn1
InChIInChI=1S/C21H18F2N2O2.C20H15ClF2N2O2/c1-13-9-19-20(27-8-7-26-19)10-15(13)14-5-6-21(24-11-14)25-12-16-17(22)3-2-4-18(16)23;21-15-9-19-18(26-6-7-27-19)8-13(15)12-4-5-20(24-10-12)25-11-14-16(22)2-1-3-17(14)23/h2-6,9-11H,7-8,12H2,1H3,(H,24,25);1-5,8-10H,6-7,11H2,(H,24,25)
InChIKeyJVBHSKUPLPOPIW-UHFFFAOYSA-N
XLogP9.78
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.18
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine?
The IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine (CID 159032603) is 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine.
What is the SMILES notation for 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine?
The canonical SMILES for 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine is Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OCCO2.Fc1cccc(F)c1CNc1ccc(-c2cc3c(cc2Cl)OCCO3)cn1.
What is the InChIKey of 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine?
The InChIKey is JVBHSKUPLPOPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2.C20H15ClF2N2O2/c1-13-9-19-20(27-8-7-26-19)10-15(13)14-5-6-21(24-11-14)25-12-16-17(22)3-2-4-18(16)23;21-15-9-19-18(26-6-7-27-19)8-13(15)12-4-5-20(24-10-12)25-11-14-16(22)2-1-3-17(14)23/h2-6,9-11H,7-8,12H2,1H3,(H,24,25);1-5,8-10H,6-7,11H2,(H,24,25).
What are the key properties of 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine?
5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine has a molecular weight of 757.18 g/mol, XLogP of 9.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine is sourced from PubChem (CID 159032603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).