1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide

C24H18F2N2O5 — CID 59344823

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1cc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)ccc1C=O
InChIInChI=1S/C24H18F2N2O5/c1-31-19-11-14(5-6-15(19)13-29)17-3-2-4-21(27-17)28-22(30)23(9-10-23)16-7-8-18-20(12-16)33-24(25,26)32-18/h2-8,11-13H,9-10H2,1H3,(H,27,28,30)
InChIKeyQWBQNNYVEMUOLW-UHFFFAOYSA-N
MW452.41 g/mol
LogP4.56
Rot. Bonds6

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59344823) has the molecular formula C24H18F2N2O5 and a molecular weight of 452.41 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59344823
Molecular FormulaC24H18F2N2O5
Molecular Weight452.41 g/mol
Exact Mass452.12
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1cc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)ccc1C=O
InChIInChI=1S/C24H18F2N2O5/c1-31-19-11-14(5-6-15(19)13-29)17-3-2-4-21(27-17)28-22(30)23(9-10-23)16-7-8-18-20(12-16)33-24(25,26)32-18/h2-8,11-13H,9-10H2,1H3,(H,27,28,30)
InChIKeyQWBQNNYVEMUOLW-UHFFFAOYSA-N
XLogP4.56
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid
CID 59165949
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid
CID 59166022
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-4-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 25118017
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 89304541
N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 87555366
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165796
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;methane
CID 161410160
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 67120691
1-(1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166167
2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid
CID 172580119
1-(1,3-benzodioxol-5-yl)-N-[6-(3-propan-2-yloxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159418903
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159850278

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 59344823) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide is COc1cc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)ccc1C=O.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is QWBQNNYVEMUOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O5/c1-31-19-11-14(5-6-15(19)13-29)17-3-2-4-21(27-17)28-22(30)23(9-10-23)16-7-8-18-20(12-16)33-24(25,26)32-18/h2-8,11-13H,9-10H2,1H3,(H,27,28,30).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 452.41 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-formyl-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59344823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).