N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C23H20F2N4O4 — CID 25118363

IUPACN-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCOc1ncc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc1N
InChIInChI=1S/C23H20F2N4O4/c1-12-3-6-18(28-19(12)13-9-15(26)20(31-2)27-11-13)29-21(30)22(7-8-22)14-4-5-16-17(10-14)33-23(24,25)32-16/h3-6,9-11H,7-8,26H2,1-2H3,(H,28,29,30)
InChIKeyRQFDJSUHIISWGH-UHFFFAOYSA-N
MW454.43 g/mol
LogP4.03
Rot. Bonds5

About N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 25118363) has the molecular formula C23H20F2N4O4 and a molecular weight of 454.43 g/mol. Its IUPAC name is N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID25118363
Molecular FormulaC23H20F2N4O4
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC NameN-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCOc1ncc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc1N
InChIInChI=1S/C23H20F2N4O4/c1-12-3-6-18(28-19(12)13-9-15(26)20(31-2)27-11-13)29-21(30)22(7-8-22)14-4-5-16-17(10-14)33-23(24,25)32-16/h3-6,9-11H,7-8,26H2,1-2H3,(H,28,29,30)
InChIKeyRQFDJSUHIISWGH-UHFFFAOYSA-N
XLogP4.03
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 25118363) is N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is COc1ncc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc1N.
What is the InChIKey of N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is RQFDJSUHIISWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O4/c1-12-3-6-18(28-19(12)13-9-15(26)20(31-2)27-11-13)29-21(30)22(7-8-22)14-4-5-16-17(10-14)33-23(24,25)32-16/h3-6,9-11H,7-8,26H2,1-2H3,(H,28,29,30).
What are the key properties of N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 454.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-amino-6-methoxy-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 25118363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).