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

C26H21F2N3O3 — CID 59165872

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1cc2cc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc3C)ccc2[nH]1
InChIInChI=1S/C26H21F2N3O3/c1-14-3-8-22(30-23(14)16-4-6-19-17(12-16)11-15(2)29-19)31-24(32)25(9-10-25)18-5-7-20-21(13-18)34-26(27,28)33-20/h3-8,11-13,29H,9-10H2,1-2H3,(H,30,31,32)
InChIKeyBCQUXJOJGUBHJQ-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.84
Rot. Bonds4

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59165872) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59165872
Molecular FormulaC26H21F2N3O3
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1cc2cc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc3C)ccc2[nH]1
InChIInChI=1S/C26H21F2N3O3/c1-14-3-8-22(30-23(14)16-4-6-19-17(12-16)11-15(2)29-19)31-24(32)25(9-10-25)18-5-7-20-21(13-18)34-26(27,28)33-20/h3-8,11-13,29H,9-10H2,1-2H3,(H,30,31,32)
InChIKeyBCQUXJOJGUBHJQ-UHFFFAOYSA-N
XLogP5.84
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 59165872) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide is Cc1cc2cc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc3C)ccc2[nH]1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is BCQUXJOJGUBHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c1-14-3-8-22(30-23(14)16-4-6-19-17(12-16)11-15(2)29-19)31-24(32)25(9-10-25)18-5-7-20-21(13-18)34-26(27,28)33-20/h3-8,11-13,29H,9-10H2,1-2H3,(H,30,31,32).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-methyl-1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59165872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).