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

C22H18F2N4O3 — CID 59166084

IUPACN-[6-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(N)nc1
InChIInChI=1S/C22H18F2N4O3/c1-12-2-7-18(27-19(12)13-3-6-17(25)26-11-13)28-20(29)21(8-9-21)14-4-5-15-16(10-14)31-22(23,24)30-15/h2-7,10-11H,8-9H2,1H3,(H2,25,26)(H,27,28,29)
InChIKeyPTYNSCLKZQWHGG-UHFFFAOYSA-N
MW424.41 g/mol
LogP4.03
Rot. Bonds4

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

N-[6-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59166084) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[6-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59166084
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC NameN-[6-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(N)nc1
InChIInChI=1S/C22H18F2N4O3/c1-12-2-7-18(27-19(12)13-3-6-17(25)26-11-13)28-20(29)21(8-9-21)14-4-5-15-16(10-14)31-22(23,24)30-15/h2-7,10-11H,8-9H2,1H3,(H2,25,26)(H,27,28,29)
InChIKeyPTYNSCLKZQWHGG-UHFFFAOYSA-N
XLogP4.03
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[6-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59166084) is N-[6-(6-amino-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-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(N)nc1.
What is the InChIKey of N-[6-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is PTYNSCLKZQWHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-12-2-7-18(27-19(12)13-3-6-17(25)26-11-13)28-20(29)21(8-9-21)14-4-5-15-16(10-14)31-22(23,24)30-15/h2-7,10-11H,8-9H2,1H3,(H2,25,26)(H,27,28,29).
What are the key properties of N-[6-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[6-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(6-amino-3-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59166084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).