[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide

C93H88Cl5F3N14O11 — CID 157390029

IUPAC[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide
SMILESCC(=O)C(C)c1ccc(Cl)nc1.CC(=O)C(C)c1ccc(NC(=O)c2ccc(F)cc2)nc1.CC(=O)Cc1ccc(Cl)nc1.CC(C(=O)O)c1ccc(NC(=O)c2ccc(F)cc2)nc1.Cc1cc(CCC(=O)C(C)c2ccc(NC(=O)c3ccc(F)cc3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(O)Cc1ccc(Cl)nc1
InChIInChI=1S/C27H24ClFN4O2.C16H15FN2O2.C15H13FN2O3.C11H12ClN3.C9H10ClNO.C8H8ClNO.C7H6ClNO2/c1-17-14-24(33(32-17)23-5-3-4-21(28)15-23)11-12-25(34)18(2)20-8-13-26(30-16-20)31-27(35)19-6-9-22(29)10-7-19;1-10(11(2)20)13-5-8-15(18-9-13)19-16(21)12-3-6-14(17)7-4-12;1-9(15(20)21)11-4-7-13(17-8-11)18-14(19)10-2-5-12(16)6-3-10;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-6(7(2)12)8-3-4-9(10)11-5-8;1-6(11)4-7-2-3-8(9)10-5-7;8-6-2-1-5(4-9-6)3-7(10)11/h3-10,13-16,18H,11-12H2,1-2H3,(H,30,31,35);3-10H,1-2H3,(H,18,19,21);2-9H,1H3,(H,20,21)(H,17,18,19);2-6H,7,13H2,1H3;3-6H,1-2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,10,11)
InChIKeyBLWXMKKTVPJAHL-UHFFFAOYSA-N
MW1812.07 g/mol
LogP19.70
Rot. Bonds24

About [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide

[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide (PubChem CID 157390029) has the molecular formula C93H88Cl5F3N14O11 and a molecular weight of 1812.07 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide
PubChem CID157390029
Molecular FormulaC93H88Cl5F3N14O11
Molecular Weight1812.07 g/mol
Exact Mass1808.52
IUPAC Name[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide
SMILESCC(=O)C(C)c1ccc(Cl)nc1.CC(=O)C(C)c1ccc(NC(=O)c2ccc(F)cc2)nc1.CC(=O)Cc1ccc(Cl)nc1.CC(C(=O)O)c1ccc(NC(=O)c2ccc(F)cc2)nc1.Cc1cc(CCC(=O)C(C)c2ccc(NC(=O)c3ccc(F)cc3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(O)Cc1ccc(Cl)nc1
InChIInChI=1S/C27H24ClFN4O2.C16H15FN2O2.C15H13FN2O3.C11H12ClN3.C9H10ClNO.C8H8ClNO.C7H6ClNO2/c1-17-14-24(33(32-17)23-5-3-4-21(28)15-23)11-12-25(34)18(2)20-8-13-26(30-16-20)31-27(35)19-6-9-22(29)10-7-19;1-10(11(2)20)13-5-8-15(18-9-13)19-16(21)12-3-6-14(17)7-4-12;1-9(15(20)21)11-4-7-13(17-8-11)18-14(19)10-2-5-12(16)6-3-10;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-6(7(2)12)8-3-4-9(10)11-5-8;1-6(11)4-7-2-3-8(9)10-5-7;8-6-2-1-5(4-9-6)3-7(10)11/h3-10,13-16,18H,11-12H2,1-2H3,(H,30,31,35);3-10H,1-2H3,(H,18,19,21);2-9H,1H3,(H,20,21)(H,17,18,19);2-6H,7,13H2,1H3;3-6H,1-2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,10,11)
InChIKeyBLWXMKKTVPJAHL-UHFFFAOYSA-N
XLogP19.70
TPSA369.18 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms126
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001812.07
LogP ≤ 519.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide?
The IUPAC name of [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide (CID 157390029) is [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide?
The canonical SMILES for [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide is CC(=O)C(C)c1ccc(Cl)nc1.CC(=O)C(C)c1ccc(NC(=O)c2ccc(F)cc2)nc1.CC(=O)Cc1ccc(Cl)nc1.CC(C(=O)O)c1ccc(NC(=O)c2ccc(F)cc2)nc1.Cc1cc(CCC(=O)C(C)c2ccc(NC(=O)c3ccc(F)cc3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(O)Cc1ccc(Cl)nc1.
What is the InChIKey of [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide?
The InChIKey is BLWXMKKTVPJAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O2.C16H15FN2O2.C15H13FN2O3.C11H12ClN3.C9H10ClNO.C8H8ClNO.C7H6ClNO2/c1-17-14-24(33(32-17)23-5-3-4-21(28)15-23)11-12-25(34)18(2)20-8-13-26(30-16-20)31-27(35)19-6-9-22(29)10-7-19;1-10(11(2)20)13-5-8-15(18-9-13)19-16(21)12-3-6-14(17)7-4-12;1-9(15(20)21)11-4-7-13(17-8-11)18-14(19)10-2-5-12(16)6-3-10;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-6(7(2)12)8-3-4-9(10)11-5-8;1-6(11)4-7-2-3-8(9)10-5-7;8-6-2-1-5(4-9-6)3-7(10)11/h3-10,13-16,18H,11-12H2,1-2H3,(H,30,31,35);3-10H,1-2H3,(H,18,19,21);2-9H,1H3,(H,20,21)(H,17,18,19);2-6H,7,13H2,1H3;3-6H,1-2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,10,11).
What are the key properties of [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide?
[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide has a molecular weight of 1812.07 g/mol, XLogP of 19.70, 24 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 157390029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).