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

C27H22F2N2O5 — CID 59166284

IUPAC1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C2(C(=O)O)CC2)c1
InChIInChI=1S/C27H22F2N2O5/c1-15-5-8-21(30-22(15)16-3-2-4-17(13-16)26(11-12-26)24(33)34)31-23(32)25(9-10-25)18-6-7-19-20(14-18)36-27(28,29)35-19/h2-8,13-14H,9-12H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyOJLZPDHYZUCCNA-UHFFFAOYSA-N
MW492.48 g/mol
LogP5.17
Rot. Bonds6

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

1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 59166284) has the molecular formula C27H22F2N2O5 and a molecular weight of 492.48 g/mol. Its IUPAC name is 1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID59166284
Molecular FormulaC27H22F2N2O5
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C2(C(=O)O)CC2)c1
InChIInChI=1S/C27H22F2N2O5/c1-15-5-8-21(30-22(15)16-3-2-4-17(13-16)26(11-12-26)24(33)34)31-23(32)25(9-10-25)18-6-7-19-20(14-18)36-27(28,29)35-19/h2-8,13-14H,9-12H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyOJLZPDHYZUCCNA-UHFFFAOYSA-N
XLogP5.17
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (CID 59166284) is 1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OJLZPDHYZUCCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O5/c1-15-5-8-21(30-22(15)16-3-2-4-17(13-16)26(11-12-26)24(33)34)31-23(32)25(9-10-25)18-6-7-19-20(14-18)36-27(28,29)35-19/h2-8,13-14H,9-12H2,1H3,(H,33,34)(H,30,31,32).
What are the key properties of 1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 492.48 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59166284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).