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

C24H22F2N4O3 — CID 59166152

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(N(C)C)nc1
InChIInChI=1S/C24H22F2N4O3/c1-14-4-8-19(28-21(14)15-5-9-20(27-13-15)30(2)3)29-22(31)23(10-11-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h4-9,12-13H,10-11H2,1-3H3,(H,28,29,31)
InChIKeyHWKWOHMGQQDCBW-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.51
Rot. Bonds5

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59166152) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59166152
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(N(C)C)nc1
InChIInChI=1S/C24H22F2N4O3/c1-14-4-8-19(28-21(14)15-5-9-20(27-13-15)30(2)3)29-22(31)23(10-11-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h4-9,12-13H,10-11H2,1-3H3,(H,28,29,31)
InChIKeyHWKWOHMGQQDCBW-UHFFFAOYSA-N
XLogP4.51
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[5-methyl-6-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;methane
CID 161410160
N-[6-[4-(acetamidomethyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165962
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid
CID 59166004
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid
CID 59166022
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-[6-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 25118020
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
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;molecular hydrogen
CID 159888408
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 67255184
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-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-3-hydroxy-2-methylpropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 130315098

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (CID 59166152) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(N(C)C)nc1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is HWKWOHMGQQDCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-14-4-8-19(28-21(14)15-5-9-20(27-13-15)30(2)3)29-22(31)23(10-11-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h4-9,12-13H,10-11H2,1-3H3,(H,28,29,31).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 4.51, 5 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-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59166152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).