5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid

C25H16F6N2O5 — CID 59344842

IUPAC5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid
SMILESCc1c(F)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C25H16F6N2O5/c1-11-14(21(34)35)8-12(9-16(11)26)20-15(24(27,28)29)3-5-19(32-20)33-22(36)23(6-7-23)13-2-4-17-18(10-13)38-25(30,31)37-17/h2-5,8-10H,6-7H2,1H3,(H,34,35)(H,32,33,36)
InChIKeyNKHARFSYRWYUCA-UHFFFAOYSA-N
MW538.40 g/mol
LogP5.90
Rot. Bonds5

About 5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid

5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid (PubChem CID 59344842) has the molecular formula C25H16F6N2O5 and a molecular weight of 538.40 g/mol. Its IUPAC name is 5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid
PubChem CID59344842
Molecular FormulaC25H16F6N2O5
Molecular Weight538.40 g/mol
Exact Mass538.10
IUPAC Name5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid
SMILESCc1c(F)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C25H16F6N2O5/c1-11-14(21(34)35)8-12(9-16(11)26)20-15(24(27,28)29)3-5-19(32-20)33-22(36)23(6-7-23)13-2-4-17-18(10-13)38-25(30,31)37-17/h2-5,8-10H,6-7H2,1H3,(H,34,35)(H,32,33,36)
InChIKeyNKHARFSYRWYUCA-UHFFFAOYSA-N
XLogP5.90
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid?
The IUPAC name of 5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid (CID 59344842) is 5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid?
The canonical SMILES for 5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid is Cc1c(F)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid?
The InChIKey is NKHARFSYRWYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N2O5/c1-11-14(21(34)35)8-12(9-16(11)26)20-15(24(27,28)29)3-5-19(32-20)33-22(36)23(6-7-23)13-2-4-17-18(10-13)38-25(30,31)37-17/h2-5,8-10H,6-7H2,1H3,(H,34,35)(H,32,33,36).
What are the key properties of 5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid?
5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid has a molecular weight of 538.40 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 59344842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).