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

C25H21ClF2N2O3 — CID 138678330

IUPAC5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid
SMILESCCC(F)(F)c1ccc(-c2ccc(NC(=O)C3CC3c3ccc(Cl)cc3)cc2C(=O)O)cn1
InChIInChI=1S/C25H21ClF2N2O3/c1-2-25(27,28)22-10-5-15(13-29-22)18-9-8-17(11-21(18)24(32)33)30-23(31)20-12-19(20)14-3-6-16(26)7-4-14/h3-11,13,19-20H,2,12H2,1H3,(H,30,31)(H,32,33)
InChIKeyKODJOYLMXYZWNH-UHFFFAOYSA-N
MW470.90 g/mol
LogP6.34
Rot. Bonds7

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

5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid (PubChem CID 138678330) has the molecular formula C25H21ClF2N2O3 and a molecular weight of 470.90 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid
PubChem CID138678330
Molecular FormulaC25H21ClF2N2O3
Molecular Weight470.90 g/mol
Exact Mass470.12
IUPAC Name5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid
SMILESCCC(F)(F)c1ccc(-c2ccc(NC(=O)C3CC3c3ccc(Cl)cc3)cc2C(=O)O)cn1
InChIInChI=1S/C25H21ClF2N2O3/c1-2-25(27,28)22-10-5-15(13-29-22)18-9-8-17(11-21(18)24(32)33)30-23(31)20-12-19(20)14-3-6-16(26)7-4-14/h3-11,13,19-20H,2,12H2,1H3,(H,30,31)(H,32,33)
InChIKeyKODJOYLMXYZWNH-UHFFFAOYSA-N
XLogP6.34
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.90
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid with MolForge

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Related Compounds

methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate
CID 138713364
5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid
CID 138678372
methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoate
CID 138713624
2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 138678356
2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide
CID 138696248
trans-(1R,2R)-2-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 843468
trans-(1R,2R)-2-(4-chlorophenyl)-N-[4-(6-ethoxy-3-pyridinyl)-3-fluoro-5-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138696531
2-(3-chlorophenyl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138696673
cis-(1S,2R)-2-(4-chlorophenyl)-N-pyrazin-2-ylcyclopropane-1-carboxamide
CID 40650433
cis-(1S,2R)-N-[3-(carbamoylamino)phenyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 95979513
cis-(1S,2R)-2-(4-chlorophenyl)-N-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
CID 95760685
trans-(1R,2R)-N-(4-acetamido-3-chlorophenyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 30461454

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid (CID 138678330) is 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid is CCC(F)(F)c1ccc(-c2ccc(NC(=O)C3CC3c3ccc(Cl)cc3)cc2C(=O)O)cn1.
What is the InChIKey of 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid?
The InChIKey is KODJOYLMXYZWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N2O3/c1-2-25(27,28)22-10-5-15(13-29-22)18-9-8-17(11-21(18)24(32)33)30-23(31)20-12-19(20)14-3-6-16(26)7-4-14/h3-11,13,19-20H,2,12H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid?
5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid has a molecular weight of 470.90 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138678330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).