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

C26H23ClF2N2O3 — CID 138713364

IUPACmethyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate
SMILESCCC(F)(F)c1ccc(-c2ccc(NC(=O)C3CC3c3ccc(Cl)cc3)cc2C(=O)OC)cn1
InChIInChI=1S/C26H23ClF2N2O3/c1-3-26(28,29)23-11-6-16(14-30-23)19-10-9-18(12-22(19)25(33)34-2)31-24(32)21-13-20(21)15-4-7-17(27)8-5-15/h4-12,14,20-21H,3,13H2,1-2H3,(H,31,32)
InChIKeyIGRRFLXWDGZJPV-UHFFFAOYSA-N
MW484.93 g/mol
LogP6.43
Rot. Bonds7

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

methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate (PubChem CID 138713364) has the molecular formula C26H23ClF2N2O3 and a molecular weight of 484.93 g/mol. Its IUPAC name is methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate
PubChem CID138713364
Molecular FormulaC26H23ClF2N2O3
Molecular Weight484.93 g/mol
Exact Mass484.14
IUPAC Namemethyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate
SMILESCCC(F)(F)c1ccc(-c2ccc(NC(=O)C3CC3c3ccc(Cl)cc3)cc2C(=O)OC)cn1
InChIInChI=1S/C26H23ClF2N2O3/c1-3-26(28,29)23-11-6-16(14-30-23)19-10-9-18(12-22(19)25(33)34-2)31-24(32)21-13-20(21)15-4-7-17(27)8-5-15/h4-12,14,20-21H,3,13H2,1-2H3,(H,31,32)
InChIKeyIGRRFLXWDGZJPV-UHFFFAOYSA-N
XLogP6.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.93
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid
CID 138678330
methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoate
CID 138713624
5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid
CID 138678372
2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide
CID 138696248
2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 138678356
trans-(1R,2R)-2-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 843468
methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate
CID 138678384
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
methyl 2-chloro-5-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 34159022
2-(3-chlorophenyl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138696673
methyl 2-chloro-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 34159016
cis-(1S,2R)-2-(4-chlorophenyl)-N-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
CID 95760685

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate?
The IUPAC name of methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate (CID 138713364) is methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate.
What is the SMILES notation for methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate?
The canonical SMILES for methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate is CCC(F)(F)c1ccc(-c2ccc(NC(=O)C3CC3c3ccc(Cl)cc3)cc2C(=O)OC)cn1.
What is the InChIKey of methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate?
The InChIKey is IGRRFLXWDGZJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N2O3/c1-3-26(28,29)23-11-6-16(14-30-23)19-10-9-18(12-22(19)25(33)34-2)31-24(32)21-13-20(21)15-4-7-17(27)8-5-15/h4-12,14,20-21H,3,13H2,1-2H3,(H,31,32).
What are the key properties of methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate?
methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate has a molecular weight of 484.93 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 138713364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).