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

C25H19F2N3O3 — CID 59165898

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C25H19F2N3O3/c1-14-2-7-21(29-22(14)16-3-5-18-15(12-16)8-11-28-18)30-23(31)24(9-10-24)17-4-6-19-20(13-17)33-25(26,27)32-19/h2-8,11-13,28H,9-10H2,1H3,(H,29,30,31)
InChIKeyBONWEBDKEMTPDD-UHFFFAOYSA-N
MW447.44 g/mol
LogP5.53
Rot. Bonds4

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59165898) has the molecular formula C25H19F2N3O3 and a molecular weight of 447.44 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59165898
Molecular FormulaC25H19F2N3O3
Molecular Weight447.44 g/mol
Exact Mass447.14
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C25H19F2N3O3/c1-14-2-7-21(29-22(14)16-3-5-18-15(12-16)8-11-28-18)30-23(31)24(9-10-24)17-4-6-19-20(13-17)33-25(26,27)32-19/h2-8,11-13,28H,9-10H2,1H3,(H,29,30,31)
InChIKeyBONWEBDKEMTPDD-UHFFFAOYSA-N
XLogP5.53
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 55.53
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-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (CID 59165898) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2[nH]ccc2c1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is BONWEBDKEMTPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3/c1-14-2-7-21(29-22(14)16-3-5-18-15(12-16)8-11-28-18)30-23(31)24(9-10-24)17-4-6-19-20(13-17)33-25(26,27)32-19/h2-8,11-13,28H,9-10H2,1H3,(H,29,30,31).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 5.53, 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-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59165898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).