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

C22H18F2N4O4 — CID 59165850

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1ncc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cn1
InChIInChI=1S/C22H18F2N4O4/c1-12-3-6-17(27-18(12)13-10-25-20(30-2)26-11-13)28-19(29)21(7-8-21)14-4-5-15-16(9-14)32-22(23,24)31-15/h3-6,9-11H,7-8H2,1-2H3,(H,27,28,29)
InChIKeyKIGFGEDPKACCHT-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.85
Rot. Bonds5

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59165850) has the molecular formula C22H18F2N4O4 and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59165850
Molecular FormulaC22H18F2N4O4
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1ncc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cn1
InChIInChI=1S/C22H18F2N4O4/c1-12-3-6-17(27-18(12)13-10-25-20(30-2)26-11-13)28-19(29)21(7-8-21)14-4-5-15-16(9-14)32-22(23,24)31-15/h3-6,9-11H,7-8H2,1-2H3,(H,27,28,29)
InChIKeyKIGFGEDPKACCHT-UHFFFAOYSA-N
XLogP3.85
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 44454671
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-1-yl)-6-methyl-4-pyrimidinyl]-2-piperidineacetamide
CID 16115606
2-(1,3-benzodioxol-5-yl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 25221514
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 46886477
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine
CID 53324509
(1R,2S)-2-(((2,4-dimethylpyrimidin-5-yl)oxy)methyl)-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoropyridin-2-yl)cyclopropanecarboxamide
CID 56943752
4-(3,4-dimethoxyphenyl)-N-pyridin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592634
2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide
CID 155520479
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 166629022
2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide
CID 166630626
2-(3-methoxyphenyl)-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 2796256
1-(4-Methyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 649649

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (CID 59165850) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is COc1ncc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cn1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is KIGFGEDPKACCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4/c1-12-3-6-17(27-18(12)13-10-25-20(30-2)26-11-13)28-19(29)21(7-8-21)14-4-5-15-16(9-14)32-22(23,24)31-15/h3-6,9-11H,7-8H2,1-2H3,(H,27,28,29).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 440.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59165850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).