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

C27H25F2N3O5S — CID 129055759

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1
InChIInChI=1S/C27H25F2N3O5S/c1-17-4-3-15-32(17)38(34,35)20-10-7-18(8-11-20)21-5-2-6-24(30-21)31-25(33)26(13-14-26)19-9-12-22-23(16-19)37-27(28,29)36-22/h2,5-12,16-17H,3-4,13-15H2,1H3,(H,30,31,33)/t17-/m0/s1
InChIKeyHGFGQZDOEGCVNU-KRWDZBQOSA-N
MW541.58 g/mol
LogP4.91
Rot. Bonds6

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 129055759) has the molecular formula C27H25F2N3O5S and a molecular weight of 541.58 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID129055759
Molecular FormulaC27H25F2N3O5S
Molecular Weight541.58 g/mol
Exact Mass541.15
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1
InChIInChI=1S/C27H25F2N3O5S/c1-17-4-3-15-32(17)38(34,35)20-10-7-18(8-11-20)21-5-2-6-24(30-21)31-25(33)26(13-14-26)19-9-12-22-23(16-19)37-27(28,29)36-22/h2,5-12,16-17H,3-4,13-15H2,1H3,(H,30,31,33)/t17-/m0/s1
InChIKeyHGFGQZDOEGCVNU-KRWDZBQOSA-N
XLogP4.91
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 129055759) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide is C[C@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is HGFGQZDOEGCVNU-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25F2N3O5S/c1-17-4-3-15-32(17)38(34,35)20-10-7-18(8-11-20)21-5-2-6-24(30-21)31-25(33)26(13-14-26)19-9-12-22-23(16-19)37-27(28,29)36-22/h2,5-12,16-17H,3-4,13-15H2,1H3,(H,30,31,33)/t17-/m0/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 4.91, 6 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-[4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 129055759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).