1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide

C25H23F2N3O4 — CID 71053038

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc(C)c2C)c(C)n1
InChIInChI=1S/C25H23F2N3O4/c1-13-11-20(29-22(14(13)2)17-6-8-21(32-4)28-15(17)3)30-23(31)24(9-10-24)16-5-7-18-19(12-16)34-25(26,27)33-18/h5-8,11-12H,9-10H2,1-4H3,(H,29,30,31)
InChIKeyJJYUCYIDPXHWRO-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.07
Rot. Bonds5

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 71053038) has the molecular formula C25H23F2N3O4 and a molecular weight of 467.47 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID71053038
Molecular FormulaC25H23F2N3O4
Molecular Weight467.47 g/mol
Exact Mass467.17
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc(C)c2C)c(C)n1
InChIInChI=1S/C25H23F2N3O4/c1-13-11-20(29-22(14(13)2)17-6-8-21(32-4)28-15(17)3)30-23(31)24(9-10-24)16-5-7-18-19(12-16)34-25(26,27)33-18/h5-8,11-12H,9-10H2,1-4H3,(H,29,30,31)
InChIKeyJJYUCYIDPXHWRO-UHFFFAOYSA-N
XLogP5.07
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide (CID 71053038) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide is COc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc(C)c2C)c(C)n1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is JJYUCYIDPXHWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4/c1-13-11-20(29-22(14(13)2)17-6-8-21(32-4)28-15(17)3)30-23(31)24(9-10-24)16-5-7-18-19(12-16)34-25(26,27)33-18/h5-8,11-12H,9-10H2,1-4H3,(H,29,30,31).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 5.07, 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-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71053038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).