1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C26H23F2N3O5S — CID 59165994

IUPAC1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCC(F)(F)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H23F2N3O5S/c27-26(28)12-13-31(15-26)37(33,34)19-7-4-17(5-8-19)20-2-1-3-23(29-20)30-24(32)25(10-11-25)18-6-9-21-22(14-18)36-16-35-21/h1-9,14H,10-13,15-16H2,(H,29,30,32)
InChIKeyKTJGREIWDUYRMM-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.18
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59165994) has the molecular formula C26H23F2N3O5S and a molecular weight of 527.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59165994
Molecular FormulaC26H23F2N3O5S
Molecular Weight527.55 g/mol
Exact Mass527.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCC(F)(F)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H23F2N3O5S/c27-26(28)12-13-31(15-26)37(33,34)19-7-4-17(5-8-19)20-2-1-3-23(29-20)30-24(32)25(10-11-25)18-6-9-21-22(14-18)36-16-35-21/h1-9,14H,10-13,15-16H2,(H,29,30,32)
InChIKeyKTJGREIWDUYRMM-UHFFFAOYSA-N
XLogP4.18
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 59165994) is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide is O=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCC(F)(F)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is KTJGREIWDUYRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O5S/c27-26(28)12-13-31(15-26)37(33,34)19-7-4-17(5-8-19)20-2-1-3-23(29-20)30-24(32)25(10-11-25)18-6-9-21-22(14-18)36-16-35-21/h1-9,14H,10-13,15-16H2,(H,29,30,32).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59165994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).