1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide

C46H38F3N5O7 — CID 158130301

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1ccccc1Nc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cn1.O=C(N(c1ccnc(C(F)(F)F)c1)c1ccccn1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H22N2O4.C22H16F3N3O3/c1-28-19-5-3-2-4-18(19)26-23-9-6-16(14-25-23)12-22(27)24(10-11-24)17-7-8-20-21(13-17)30-15-29-20;23-22(24,25)18-12-15(6-10-26-18)28(19-3-1-2-9-27-19)20(29)21(7-8-21)14-4-5-16-17(11-14)31-13-30-16/h2-9,13-14H,10-12,15H2,1H3,(H,25,26);1-6,9-12H,7-8,13H2
InChIKeyFSRPJMLOCWTZNH-UHFFFAOYSA-N
MW829.83 g/mol
LogP9.03
Rot. Bonds11

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 158130301) has the molecular formula C46H38F3N5O7 and a molecular weight of 829.83 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
PubChem CID158130301
Molecular FormulaC46H38F3N5O7
Molecular Weight829.83 g/mol
Exact Mass829.27
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1ccccc1Nc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cn1.O=C(N(c1ccnc(C(F)(F)F)c1)c1ccccn1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H22N2O4.C22H16F3N3O3/c1-28-19-5-3-2-4-18(19)26-23-9-6-16(14-25-23)12-22(27)24(10-11-24)17-7-8-20-21(13-17)30-15-29-20;23-22(24,25)18-12-15(6-10-26-18)28(19-3-1-2-9-27-19)20(29)21(7-8-21)14-4-5-16-17(11-14)31-13-30-16/h2-9,13-14H,10-12,15H2,1H3,(H,25,26);1-6,9-12H,7-8,13H2
InChIKeyFSRPJMLOCWTZNH-UHFFFAOYSA-N
XLogP9.03
TPSA134.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.83
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-(2-tert-butyl-1-(2-hydroxyethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl)-1-(2,2-difiuorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 25015780
1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)-n-(2'-methoxy-4-methyl-2,4'-bipyridin-6-yl)cyclopropanecarboxamide
CID 25118017
1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)-n-(2'-methoxy-3,5'-dimethyl-2,3'-bipyridin-6-yl)cyclopropanecarboxamide
CID 25118020
N-(5'-amino-6'-methoxy-3-methyl-2,3'-bipyridin-6-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 25118363
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyridin-4-yl)-5-methylpyridin-2-yl]cyclopropane-1-carboxamide
CID 25118365
1-(benzo[d][1,3]dioxol-5-yl)-N-(pyridin-2-yl)-N-(2-(trifluoromethyl)pyridin-4-yl)cyclopropanecarboxamide
CID 44206774
2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 53677846
1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(6-methoxypyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57733010
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(4-(6-methoxypyridin-3-yl)-5-methylpyrimidin-2-yl)cyclopropanecarboxamide
CID 57856103
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 58347438
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(2'-methoxy-2,3'-bipyridin-6-yl)cyclopropane carboxamide
CID 59165841
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(6-(2-methoxypyrimidin-5-yl)-5-methylpyridin-2-yl)cyclopropanecarboxamide
CID 59165850

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide (CID 158130301) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide is COc1ccccc1Nc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cn1.O=C(N(c1ccnc(C(F)(F)F)c1)c1ccccn1)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is FSRPJMLOCWTZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4.C22H16F3N3O3/c1-28-19-5-3-2-4-18(19)26-23-9-6-16(14-25-23)12-22(27)24(10-11-24)17-7-8-20-21(13-17)30-15-29-20;23-22(24,25)18-12-15(6-10-26-18)28(19-3-1-2-9-27-19)20(29)21(7-8-21)14-4-5-16-17(11-14)31-13-30-16/h2-9,13-14H,10-12,15H2,1H3,(H,25,26);1-6,9-12H,7-8,13H2.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 829.83 g/mol, XLogP of 9.03, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158130301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).