1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C25H19F2N5O4 — CID 137043615

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(-n2nc[nH]c2=O)c1
InChIInChI=1S/C25H19F2N5O4/c1-14-5-8-20(30-21(14)15-3-2-4-17(11-15)32-23(34)28-13-29-32)31-22(33)24(9-10-24)16-6-7-18-19(12-16)36-25(26,27)35-18/h2-8,11-13H,9-10H2,1H3,(H,28,29,34)(H,30,31,33)
InChIKeyGMROGZYVBUFCFA-UHFFFAOYSA-N
MW491.45 g/mol
LogP3.92
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 137043615) has the molecular formula C25H19F2N5O4 and a molecular weight of 491.45 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID137043615
Molecular FormulaC25H19F2N5O4
Molecular Weight491.45 g/mol
Exact Mass491.14
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(-n2nc[nH]c2=O)c1
InChIInChI=1S/C25H19F2N5O4/c1-14-5-8-20(30-21(14)15-3-2-4-17(11-15)32-23(34)28-13-29-32)31-22(33)24(9-10-24)16-6-7-18-19(12-16)36-25(26,27)35-18/h2-8,11-13H,9-10H2,1H3,(H,28,29,34)(H,30,31,33)
InChIKeyGMROGZYVBUFCFA-UHFFFAOYSA-N
XLogP3.92
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;methane
CID 161410160
2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid
CID 172580119
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid
CID 59166004
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
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166152
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide
CID 166555943
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid
CID 59166022
5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid
CID 176557974
N-[6-[1-(2-aminoethyl)-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 71053044
N-[6-[4-(acetamidomethyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165962
tert-butyl N-[5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]pentyl]carbamate
CID 162624851
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165796

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 137043615) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(-n2nc[nH]c2=O)c1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is GMROGZYVBUFCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O4/c1-14-5-8-20(30-21(14)15-3-2-4-17(11-15)32-23(34)28-13-29-32)31-22(33)24(9-10-24)16-6-7-18-19(12-16)36-25(26,27)35-18/h2-8,11-13H,9-10H2,1H3,(H,28,29,34)(H,30,31,33).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 491.45 g/mol, XLogP of 3.92, 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-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 137043615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).