[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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

C99H100Cl5F3N14O11 — CID 157126821

IUPAC[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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)CCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(NC(=O)c2ccc(F)cc2)nc1.CC(C(=O)O)c1ccc(NC(=O)c2ccc(F)cc2)nc1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(O)Cc1ccc(Cl)nc1
InChIInChI=1S/C30H30ClFN4O2.C16H15FN2O2.C15H13FN2O3.C14H18ClN3.C9H10ClNO.C8H8ClNO.C7H6ClNO2/c1-19(21-10-15-28(33-18-21)34-29(38)20-8-11-23(32)12-9-20)26(37)14-13-25-17-27(30(2,3)4)35-36(25)24-7-5-6-22(31)16-24;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;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;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/h5-12,15-19H,13-14H2,1-4H3,(H,33,34,38);3-10H,1-2H3,(H,18,19,21);2-9H,1H3,(H,20,21)(H,17,18,19);4-8H,9,16H2,1-3H3;3-6H,1-2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,10,11)
InChIKeyAIPHCNKPSSQHDD-UHFFFAOYSA-N
MW1896.23 g/mol
LogP21.68
Rot. Bonds24

About [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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

[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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 157126821) has the molecular formula C99H100Cl5F3N14O11 and a molecular weight of 1896.23 g/mol. Its IUPAC name is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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 CID157126821
Molecular FormulaC99H100Cl5F3N14O11
Molecular Weight1896.23 g/mol
Exact Mass1892.61
IUPAC Name[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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)CCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(NC(=O)c2ccc(F)cc2)nc1.CC(C(=O)O)c1ccc(NC(=O)c2ccc(F)cc2)nc1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(O)Cc1ccc(Cl)nc1
InChIInChI=1S/C30H30ClFN4O2.C16H15FN2O2.C15H13FN2O3.C14H18ClN3.C9H10ClNO.C8H8ClNO.C7H6ClNO2/c1-19(21-10-15-28(33-18-21)34-29(38)20-8-11-23(32)12-9-20)26(37)14-13-25-17-27(30(2,3)4)35-36(25)24-7-5-6-22(31)16-24;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;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;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/h5-12,15-19H,13-14H2,1-4H3,(H,33,34,38);3-10H,1-2H3,(H,18,19,21);2-9H,1H3,(H,20,21)(H,17,18,19);4-8H,9,16H2,1-3H3;3-6H,1-2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,10,11)
InChIKeyAIPHCNKPSSQHDD-UHFFFAOYSA-N
XLogP21.68
TPSA369.18 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms132
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001896.23
LogP ≤ 521.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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 [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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 [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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 157126821) is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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 [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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 [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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)CCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(NC(=O)c2ccc(F)cc2)nc1.CC(C(=O)O)c1ccc(NC(=O)c2ccc(F)cc2)nc1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(O)Cc1ccc(Cl)nc1.
What is the InChIKey of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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 AIPHCNKPSSQHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O2.C16H15FN2O2.C15H13FN2O3.C14H18ClN3.C9H10ClNO.C8H8ClNO.C7H6ClNO2/c1-19(21-10-15-28(33-18-21)34-29(38)20-8-11-23(32)12-9-20)26(37)14-13-25-17-27(30(2,3)4)35-36(25)24-7-5-6-22(31)16-24;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;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;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/h5-12,15-19H,13-14H2,1-4H3,(H,33,34,38);3-10H,1-2H3,(H,18,19,21);2-9H,1H3,(H,20,21)(H,17,18,19);4-8H,9,16H2,1-3H3;3-6H,1-2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,10,11).
What are the key properties of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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?
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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 1896.23 g/mol, XLogP of 21.68, 24 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-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 157126821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).