tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide)

C74H88F3N19O17S3 — CID 160573330

IUPACtert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide)
SMILESC.C.CC(C)(C)OC(=O)CN.CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(=O)NCC(=O)OC(C)(C)C)cc1C.CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(=O)NN)cc1C.CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(=O)O)cc1C.O=S=O.O=S=O.O=S=O
InChIInChI=1S/C26H29FN6O4.C20H20FN7O2.C20H18FN5O3.C6H13NO2.2CH4.3O2S/c1-15-10-16(24(35)31-14-23(34)37-26(2,3)4)6-8-19(15)32-20-11-22(30-13-18(20)25(36)28-5)33-21-9-7-17(27)12-29-21;1-11-7-12(19(29)28-22)3-5-15(11)26-16-8-18(25-10-14(16)20(30)23-2)27-17-6-4-13(21)9-24-17;1-11-7-12(20(28)29)3-5-15(11)25-16-8-18(24-10-14(16)19(27)22-2)26-17-6-4-13(21)9-23-17;1-6(2,3)9-5(8)4-7;;;3*1-3-2/h6-13H,14H2,1-5H3,(H,28,36)(H,31,35)(H2,29,30,32,33);3-10H,22H2,1-2H3,(H,23,30)(H,28,29)(H2,24,25,26,27);3-10H,1-2H3,(H,22,27)(H,28,29)(H2,23,24,25,26);4,7H2,1-3H3;2*1H4;;;
InChIKeyRAUZESDXVWEDEY-UHFFFAOYSA-N
MW1668.83 g/mol
LogP9.23
Rot. Bonds21

About tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide)

tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide) (PubChem CID 160573330) has the molecular formula C74H88F3N19O17S3 and a molecular weight of 1668.83 g/mol. Its IUPAC name is tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide).

Molecular Properties

Compound Nametert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide)
PubChem CID160573330
Molecular FormulaC74H88F3N19O17S3
Molecular Weight1668.83 g/mol
Exact Mass1667.57
IUPAC Nametert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide)
SMILESC.C.CC(C)(C)OC(=O)CN.CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(=O)NCC(=O)OC(C)(C)C)cc1C.CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(=O)NN)cc1C.CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(=O)O)cc1C.O=S=O.O=S=O.O=S=O
InChIInChI=1S/C26H29FN6O4.C20H20FN7O2.C20H18FN5O3.C6H13NO2.2CH4.3O2S/c1-15-10-16(24(35)31-14-23(34)37-26(2,3)4)6-8-19(15)32-20-11-22(30-13-18(20)25(36)28-5)33-21-9-7-17(27)12-29-21;1-11-7-12(19(29)28-22)3-5-15(11)26-16-8-18(25-10-14(16)20(30)23-2)27-17-6-4-13(21)9-24-17;1-11-7-12(20(28)29)3-5-15(11)25-16-8-18(24-10-14(16)19(27)22-2)26-17-6-4-13(21)9-23-17;1-6(2,3)9-5(8)4-7;;;3*1-3-2/h6-13H,14H2,1-5H3,(H,28,36)(H,31,35)(H2,29,30,32,33);3-10H,22H2,1-2H3,(H,23,30)(H,28,29)(H2,24,25,26,27);3-10H,1-2H3,(H,22,27)(H,28,29)(H2,23,24,25,26);4,7H2,1-3H3;2*1H4;;;
InChIKeyRAUZESDXVWEDEY-UHFFFAOYSA-N
XLogP9.23
TPSA539.38 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001668.83
LogP ≤ 59.23
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide) with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid
CID 90154018
6-[(5-fluoro-2-pyridinyl)amino]-N-methyl-4-(2-methylsulfanylanilino)pyridine-3-carboxamide
CID 155534361
aniline;4-anilino-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide;4-chloro-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 160857576
4-(2-carbamoylanilino)-N-ethyl-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;methane
CID 144625201
4-[(1,5-dimethyl-4-oxopyrrolo[3,2-c]pyridin-3-yl)amino]-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 171437161
4-[(1-ethyl-7-methoxyindazol-6-yl)amino]-6-[(5-fluoro-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 171437051
2-[[4-(4-chloro-2-methoxyanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid
CID 90153691
6-chloro-4-[2-(dimethylsulfamoyl)anilino]pyridine-3-carboxylic acid;4-[2-(dimethylsulfamoyl)anilino]-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide;5-fluoropyridin-2-amine
CID 161321206
N-methyl-4-[2-(methylcarbamoyl)anilino]-6-[(5-methyl-2-pyridinyl)amino]pyridine-3-carboxamide
CID 118473468
4-(2,5-difluoroanilino)-3-methylbenzoic acid
CID 63212505
4-[(1-ethyl-7-methoxypyrazolo[4,3-c]pyridin-6-yl)amino]-6-[(5-fluoro-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 171437094
N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid
CID 167662505

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide)?
The IUPAC name of tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide) (CID 160573330) is tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide).
What is the SMILES notation for tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide)?
The canonical SMILES for tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide) is C.C.CC(C)(C)OC(=O)CN.CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(=O)NCC(=O)OC(C)(C)C)cc1C.CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(=O)NN)cc1C.CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(=O)O)cc1C.O=S=O.O=S=O.O=S=O.
What is the InChIKey of tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide)?
The InChIKey is RAUZESDXVWEDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4.C20H20FN7O2.C20H18FN5O3.C6H13NO2.2CH4.3O2S/c1-15-10-16(24(35)31-14-23(34)37-26(2,3)4)6-8-19(15)32-20-11-22(30-13-18(20)25(36)28-5)33-21-9-7-17(27)12-29-21;1-11-7-12(19(29)28-22)3-5-15(11)26-16-8-18(25-10-14(16)20(30)23-2)27-17-6-4-13(21)9-24-17;1-11-7-12(20(28)29)3-5-15(11)25-16-8-18(24-10-14(16)19(27)22-2)26-17-6-4-13(21)9-23-17;1-6(2,3)9-5(8)4-7;;;3*1-3-2/h6-13H,14H2,1-5H3,(H,28,36)(H,31,35)(H2,29,30,32,33);3-10H,22H2,1-2H3,(H,23,30)(H,28,29)(H2,24,25,26,27);3-10H,1-2H3,(H,22,27)(H,28,29)(H2,23,24,25,26);4,7H2,1-3H3;2*1H4;;;.
What are the key properties of tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide)?
tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide) has a molecular weight of 1668.83 g/mol, XLogP of 9.23, 21 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide) is sourced from PubChem (CID 160573330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).