3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid

C24H17F3N2O5 — CID 16679033

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C24H17F3N2O5/c1-12-2-5-19(28-20(12)13-8-14(21(30)31)10-16(25)9-13)29-22(32)23(6-7-23)15-3-4-17-18(11-15)34-24(26,27)33-17/h2-5,8-11H,6-7H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyYSYPBJNPORFJLR-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.89
Rot. Bonds5

About 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid (PubChem CID 16679033) has the molecular formula C24H17F3N2O5 and a molecular weight of 470.40 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid
PubChem CID16679033
Molecular FormulaC24H17F3N2O5
Molecular Weight470.40 g/mol
Exact Mass470.11
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C24H17F3N2O5/c1-12-2-5-19(28-20(12)13-8-14(21(30)31)10-16(25)9-13)29-22(32)23(6-7-23)15-3-4-17-18(11-15)34-24(26,27)33-17/h2-5,8-11H,6-7H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyYSYPBJNPORFJLR-UHFFFAOYSA-N
XLogP4.89
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid (CID 16679033) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid?
The InChIKey is YSYPBJNPORFJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O5/c1-12-2-5-19(28-20(12)13-8-14(21(30)31)10-16(25)9-13)29-22(32)23(6-7-23)15-3-4-17-18(11-15)34-24(26,27)33-17/h2-5,8-11H,6-7H2,1H3,(H,30,31)(H,28,29,32).
What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid has a molecular weight of 470.40 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid is sourced from PubChem (CID 16679033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).