4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate

C45H38Cl2F2N4O6 — CID 161176082

IUPAC4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2Cc2ccc(F)cc2)cc1.C[C@H](NC(=O)c1cc(Cl)cnc1Cc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20ClFN2O3.C22H18ClFN2O3/c1-14(16-5-7-17(8-6-16)23(29)30-2)27-22(28)20-12-18(24)13-26-21(20)11-15-3-9-19(25)10-4-15;1-13(15-4-6-16(7-5-15)22(28)29)26-21(27)19-11-17(23)12-25-20(19)10-14-2-8-18(24)9-3-14/h3-10,12-14H,11H2,1-2H3,(H,27,28);2-9,11-13H,10H2,1H3,(H,26,27)(H,28,29)/t14-;13-/m00/s1
InChIKeyURVGEAWCEVKIFY-ALKXEWLGSA-N
MW839.72 g/mol
LogP9.40
Rot. Bonds12

About 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate

4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 161176082) has the molecular formula C45H38Cl2F2N4O6 and a molecular weight of 839.72 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Name4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
PubChem CID161176082
Molecular FormulaC45H38Cl2F2N4O6
Molecular Weight839.72 g/mol
Exact Mass838.21
IUPAC Name4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2Cc2ccc(F)cc2)cc1.C[C@H](NC(=O)c1cc(Cl)cnc1Cc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20ClFN2O3.C22H18ClFN2O3/c1-14(16-5-7-17(8-6-16)23(29)30-2)27-22(28)20-12-18(24)13-26-21(20)11-15-3-9-19(25)10-4-15;1-13(15-4-6-16(7-5-15)22(28)29)26-21(27)19-11-17(23)12-25-20(19)10-14-2-8-18(24)9-3-14/h3-10,12-14H,11H2,1-2H3,(H,27,28);2-9,11-13H,10H2,1H3,(H,26,27)(H,28,29)/t14-;13-/m00/s1
InChIKeyURVGEAWCEVKIFY-ALKXEWLGSA-N
XLogP9.40
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.72
LogP ≤ 59.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate
CID 158254353
4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905391
4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905319
4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 75290936
methyl 4-[(1S)-1-[(5-chloro-2-phenoxypyridine-3-carbonyl)amino]ethyl]benzoate
CID 69417840
4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 67958666
methyl 4-[(1S)-1-[[5-chloro-2-[(5-fluoro-2-pyridinyl)oxy]benzoyl]amino]ethyl]benzoate
CID 69415880
4-[(1S)-1-[[5-chloro-2-(3,4-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11697738
methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69419054
4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11539652
methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 68877655
4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905357

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate (CID 161176082) is 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2Cc2ccc(F)cc2)cc1.C[C@H](NC(=O)c1cc(Cl)cnc1Cc1ccc(F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is URVGEAWCEVKIFY-ALKXEWLGSA-N. The full InChI is InChI=1S/C23H20ClFN2O3.C22H18ClFN2O3/c1-14(16-5-7-17(8-6-16)23(29)30-2)27-22(28)20-12-18(24)13-26-21(20)11-15-3-9-19(25)10-4-15;1-13(15-4-6-16(7-5-15)22(28)29)26-21(27)19-11-17(23)12-25-20(19)10-14-2-8-18(24)9-3-14/h3-10,12-14H,11H2,1-2H3,(H,27,28);2-9,11-13H,10H2,1H3,(H,26,27)(H,28,29)/t14-;13-/m00/s1.
What are the key properties of 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate?
4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 839.72 g/mol, XLogP of 9.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 161176082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).