5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid

C25H20ClF3N2O3 — CID 135175719

IUPAC5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid
SMILESCCC(F)(F)c1ccc(-c2ccc(NC(=O)C3(c4ccc(Cl)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H20ClF3N2O3/c1-2-25(28,29)21-8-3-14(13-30-21)17-6-5-16(12-18(17)22(32)33)31-23(34)24(9-10-24)19-7-4-15(26)11-20(19)27/h3-8,11-13H,2,9-10H2,1H3,(H,31,34)(H,32,33)
InChIKeySMQQOBFALOHEGQ-UHFFFAOYSA-N
MW488.89 g/mol
LogP6.41
Rot. Bonds7

About 5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid

5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid (PubChem CID 135175719) has the molecular formula C25H20ClF3N2O3 and a molecular weight of 488.89 g/mol. Its IUPAC name is 5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid
PubChem CID135175719
Molecular FormulaC25H20ClF3N2O3
Molecular Weight488.89 g/mol
Exact Mass488.11
IUPAC Name5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid
SMILESCCC(F)(F)c1ccc(-c2ccc(NC(=O)C3(c4ccc(Cl)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H20ClF3N2O3/c1-2-25(28,29)21-8-3-14(13-30-21)17-6-5-16(12-18(17)22(32)33)31-23(34)24(9-10-24)19-7-4-15(26)11-20(19)27/h3-8,11-13H,2,9-10H2,1H3,(H,31,34)(H,32,33)
InChIKeySMQQOBFALOHEGQ-UHFFFAOYSA-N
XLogP6.41
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid (CID 135175719) is 5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid is CCC(F)(F)c1ccc(-c2ccc(NC(=O)C3(c4ccc(Cl)cc4F)CC3)cc2C(=O)O)cn1.
What is the InChIKey of 5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid?
The InChIKey is SMQQOBFALOHEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O3/c1-2-25(28,29)21-8-3-14(13-30-21)17-6-5-16(12-18(17)22(32)33)31-23(34)24(9-10-24)19-7-4-15(26)11-20(19)27/h3-8,11-13H,2,9-10H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid?
5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid has a molecular weight of 488.89 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 135175719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).