methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine

C78H78F6N10O15S5 — CID 159114489

IUPACmethyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
SMILESCC(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.CC(C)S(=O)(=O)c1cccc(C(=O)O)c1.COC(=O)c1cccc(S(=O)(=O)C(C)C)c1.COC(=O)c1cccc(S)c1.COC(=O)c1cccc(SC(C)C)c1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1
InChIInChI=1S/C24H20F3N5O3S.C14H10F3N5.C11H14O4S.C11H14O2S.C10H12O4S.C8H8O2S/c1-15(2)36(34,35)19-7-3-5-16(11-19)23(33)30-22-9-8-18(14-29-22)32-21(24(25,26)27)12-20(31-32)17-6-4-10-28-13-17;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)10-3-4-13(18)20-8-10;1-8(2)16(13,14)10-6-4-5-9(7-10)11(12)15-3;1-8(2)14-10-6-4-5-9(7-10)11(12)13-3;1-7(2)15(13,14)9-5-3-4-8(6-9)10(11)12;1-10-8(9)6-3-2-4-7(11)5-6/h3-15H,1-2H3,(H,29,30,33);1-8H,(H2,18,20);4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,12);2-5,11H,1H3
InChIKeyKEXIEKIIDXWCEA-UHFFFAOYSA-N
MW1669.86 g/mol
LogP15.67
Rot. Bonds18

About methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine

methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine (PubChem CID 159114489) has the molecular formula C78H78F6N10O15S5 and a molecular weight of 1669.86 g/mol. Its IUPAC name is methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine.

Molecular Properties

Compound Namemethyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
PubChem CID159114489
Molecular FormulaC78H78F6N10O15S5
Molecular Weight1669.86 g/mol
Exact Mass1668.42
IUPAC Namemethyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
SMILESCC(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.CC(C)S(=O)(=O)c1cccc(C(=O)O)c1.COC(=O)c1cccc(S(=O)(=O)C(C)C)c1.COC(=O)c1cccc(S)c1.COC(=O)c1cccc(SC(C)C)c1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1
InChIInChI=1S/C24H20F3N5O3S.C14H10F3N5.C11H14O4S.C11H14O2S.C10H12O4S.C8H8O2S/c1-15(2)36(34,35)19-7-3-5-16(11-19)23(33)30-22-9-8-18(14-29-22)32-21(24(25,26)27)12-20(31-32)17-6-4-10-28-13-17;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)10-3-4-13(18)20-8-10;1-8(2)16(13,14)10-6-4-5-9(7-10)11(12)15-3;1-8(2)14-10-6-4-5-9(7-10)11(12)13-3;1-7(2)15(13,14)9-5-3-4-8(6-9)10(11)12;1-10-8(9)6-3-2-4-7(11)5-6/h3-15H,1-2H3,(H,29,30,33);1-8H,(H2,18,20);4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,12);2-5,11H,1H3
InChIKeyKEXIEKIIDXWCEA-UHFFFAOYSA-N
XLogP15.67
TPSA360.94 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001669.86
LogP ≤ 515.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine with MolForge

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Related Compounds

3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 157084983
4-methoxycarbonylbenzoic acid;4-(methylcarbamoyl)benzoic acid;methyl 4-(methylcarbamoyl)benzoate;1-N-methyl-4-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,4-dicarboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 160571192
3-chlorosulfonylbenzoic acid;3-(methylsulfamoyl)benzoic acid;3-(methylsulfamoyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 161810772
1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid
CID 160569041

Frequently Asked Questions

What is the IUPAC name of methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The IUPAC name of methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine (CID 159114489) is methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine.
What is the SMILES notation for methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The canonical SMILES for methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine is CC(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.CC(C)S(=O)(=O)c1cccc(C(=O)O)c1.COC(=O)c1cccc(S(=O)(=O)C(C)C)c1.COC(=O)c1cccc(S)c1.COC(=O)c1cccc(SC(C)C)c1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1.
What is the InChIKey of methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The InChIKey is KEXIEKIIDXWCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S.C14H10F3N5.C11H14O4S.C11H14O2S.C10H12O4S.C8H8O2S/c1-15(2)36(34,35)19-7-3-5-16(11-19)23(33)30-22-9-8-18(14-29-22)32-21(24(25,26)27)12-20(31-32)17-6-4-10-28-13-17;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)10-3-4-13(18)20-8-10;1-8(2)16(13,14)10-6-4-5-9(7-10)11(12)15-3;1-8(2)14-10-6-4-5-9(7-10)11(12)13-3;1-7(2)15(13,14)9-5-3-4-8(6-9)10(11)12;1-10-8(9)6-3-2-4-7(11)5-6/h3-15H,1-2H3,(H,29,30,33);1-8H,(H2,18,20);4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,12);2-5,11H,1H3.
What are the key properties of methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine has a molecular weight of 1669.86 g/mol, XLogP of 15.67, 18 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine is sourced from PubChem (CID 159114489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).