3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid

C24H20F2N2O5 — CID 155187841

IUPAC3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid
SMILESCc1ccc(NC(O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H20F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12,22,31H,9-10H2,1H3,(H,27,28)(H,29,30)
InChIKeyYPMKQDVGNAWHBD-UHFFFAOYSA-N
MW454.43 g/mol
LogP4.54
Rot. Bonds6

About 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid

3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid (PubChem CID 155187841) has the molecular formula C24H20F2N2O5 and a molecular weight of 454.43 g/mol. Its IUPAC name is 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid
PubChem CID155187841
Molecular FormulaC24H20F2N2O5
Molecular Weight454.43 g/mol
Exact Mass454.13
IUPAC Name3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid
SMILESCc1ccc(NC(O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H20F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12,22,31H,9-10H2,1H3,(H,27,28)(H,29,30)
InChIKeyYPMKQDVGNAWHBD-UHFFFAOYSA-N
XLogP4.54
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid (CID 155187841) is 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid is Cc1ccc(NC(O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid?
The InChIKey is YPMKQDVGNAWHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12,22,31H,9-10H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid?
3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid has a molecular weight of 454.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-hydroxymethyl]amino]-3-methyl-2-pyridinyl]benzoic acid is sourced from PubChem (CID 155187841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).