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

C24H17ClF2N2O5 — CID 16678938

IUPAC2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C24H17ClF2N2O5/c1-12-2-7-19(28-20(12)13-3-5-16(25)15(10-13)21(30)31)29-22(32)23(8-9-23)14-4-6-17-18(11-14)34-24(26,27)33-17/h2-7,10-11H,8-9H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyWTMJDVUIGKRPFC-UHFFFAOYSA-N
MW486.86 g/mol
LogP5.40
Rot. Bonds5

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

2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid (PubChem CID 16678938) has the molecular formula C24H17ClF2N2O5 and a molecular weight of 486.86 g/mol. Its IUPAC name is 2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
PubChem CID16678938
Molecular FormulaC24H17ClF2N2O5
Molecular Weight486.86 g/mol
Exact Mass486.08
IUPAC Name2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C24H17ClF2N2O5/c1-12-2-7-19(28-20(12)13-3-5-16(25)15(10-13)21(30)31)29-22(32)23(8-9-23)14-4-6-17-18(11-14)34-24(26,27)33-17/h2-7,10-11H,8-9H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyWTMJDVUIGKRPFC-UHFFFAOYSA-N
XLogP5.40
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.86
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid?
The IUPAC name of 2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid (CID 16678938) is 2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid?
The InChIKey is WTMJDVUIGKRPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N2O5/c1-12-2-7-19(28-20(12)13-3-5-16(25)15(10-13)21(30)31)29-22(32)23(8-9-23)14-4-6-17-18(11-14)34-24(26,27)33-17/h2-7,10-11H,8-9H2,1H3,(H,30,31)(H,28,29,32).
What are the key properties of 2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid?
2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid has a molecular weight of 486.86 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid is sourced from PubChem (CID 16678938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).