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

C26H25F2N5O3 — CID 59166123

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(N2CCNCC2)n1
InChIInChI=1S/C26H25F2N5O3/c1-16-5-8-21(31-23(16)18-3-2-4-22(30-18)33-13-11-29-12-14-33)32-24(34)25(9-10-25)17-6-7-19-20(15-17)36-26(27,28)35-19/h2-8,15,29H,9-14H2,1H3,(H,31,32,34)
InChIKeyOAPWISYGTUENBS-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.85
Rot. Bonds5

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59166123) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59166123
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(N2CCNCC2)n1
InChIInChI=1S/C26H25F2N5O3/c1-16-5-8-21(31-23(16)18-3-2-4-22(30-18)33-13-11-29-12-14-33)32-24(34)25(9-10-25)17-6-7-19-20(15-17)36-26(27,28)35-19/h2-8,15,29H,9-14H2,1H3,(H,31,32,34)
InChIKeyOAPWISYGTUENBS-UHFFFAOYSA-N
XLogP3.85
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

Lumacaftor
CID 16678941
3-(1,3-Benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid
CID 10367229
3-(1,3-Benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid
CID 10411523
2-(1,3-benzodioxol-5-yl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 25221514
Benzoic acid, 3-(6-(((1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl)carbonyl)amino)-3-methyl-2-pyridinyl)-, 1,1-dimethylethyl ester
CID 58473277
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 46880685
2-(1,3-benzodioxol-5-yl)-N-[[6-tert-butyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide
CID 156012333
2-(1,3-benzodioxol-5-yl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 156013129
2-(1,3-benzodioxol-5-yl)-N-[[6-tert-butyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]acetamide
CID 156020395
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide
CID 162624827
N-(6-chloro-5-methylpyridin-2-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamide
CID 59165796
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenylpyridin-2-yl)acetamide
CID 134956575

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 59166123) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(N2CCNCC2)n1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is OAPWISYGTUENBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c1-16-5-8-21(31-23(16)18-3-2-4-22(30-18)33-13-11-29-12-14-33)32-24(34)25(9-10-25)17-6-7-19-20(15-17)36-26(27,28)35-19/h2-8,15,29H,9-14H2,1H3,(H,31,32,34).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 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-[5-methyl-6-(6-piperazin-1-yl-2-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59166123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).