4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate

C98H118ClFN29O19S2- — CID 159119810

About 4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate

4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate (PubChem CID 159119810) has the molecular formula C98H118ClFN29O19S2- and a molecular weight of 2125.80 g/mol. Its IUPAC name is 4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: 4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate
• PubChem CID: 159119810
• Molecular Formula: C98H118ClFN29O19S2-
• Molecular Weight: 2125.80 g/mol
• Exact Mass: 2123.83
• IUPAC Name: 4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate
• SMILES: CNCCCC#CCO.CNCCCC#CCOS(C)(=O)=O.COC(=O)c1nn(C)cc1NC(=O)c1cccc(-c2cn[nH]c2)n1.COC(=O)c1nn(C)cc1NC(=O)c1cccc(-c2cnn(CC#CCCCNC(=O)OC(C)(C)C)c2)n1.CS(=O)(=O)Cl.Cn1cc(NC(=O)c2cccc(-c3cnn(CC#CCCCN)c3)n2)c(C(=O)[O-])n1.Cn1cc2c(n1)C(=O)NCCCC#CCn1cc(cn1)-c1cccc(n1)C(=O)N2.[2H]CF
• InChI: InChI=1S/C26H31N7O5.C20H21N7O3.C20H19N7O2.C15H14N6O3.C8H15NO3S.C7H13NO.CH3ClO2S.CH3F/c1-26(2,3)38-25(36)27-13-8-6-7-9-14-33-16-18(15-28-33)19-11-10-12-20(29-19)23(34)30-21-17-32(4)31-22(21)24(35)37-5;1-26-13-17(18(25-26)20(29)30)24-19(28)16-8-6-7-15(23-16)14-11-22-27(12-14)10-5-3-2-4-9-21;1-26-13-17-18(25-26)20(29)21-9-4-2-3-5-10-27-12-14(11-22-27)15-7-6-8-16(23-15)19(28)24-17;1-21-8-12(13(20-21)15(23)24-2)19-14(22)11-5-3-4-10(18-11)9-6-16-17-7-9;1-9-7-5-3-4-6-8-12-13(2,10)11;1-8-6-4-2-3-5-7-9;1-5(2,3)4;1-2/h10-12,15-17H,6,8,13-14H2,1-5H3,(H,27,36)(H,30,34);6-8,11-13H,2,4,9-10,21H2,1H3,(H,24,28)(H,29,30);6-8,11-13H,2,4,9-10H2,1H3,(H,21,29)(H,24,28);3-8H,1-2H3,(H,16,17)(H,19,22);9H,3,5,7-8H2,1-2H3;8-9H,2,4,6-7H2,1H3;1H3;1H3/p-1/i;;;;;;;1D
• InChIKey: KFNXVLOGMPJZQU-YKGPXHCOSA-M
• XLogP: 6.48
• TPSA: 629.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 27
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2125.80
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate?

The IUPAC name of 4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate (CID 159119810) is 4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate.

What is the SMILES notation for 4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate?

The canonical SMILES for 4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate is CNCCCC#CCO.CNCCCC#CCOS(C)(=O)=O.COC(=O)c1nn(C)cc1NC(=O)c1cccc(-c2cn[nH]c2)n1.COC(=O)c1nn(C)cc1NC(=O)c1cccc(-c2cnn(CC#CCCCNC(=O)OC(C)(C)C)c2)n1.CS(=O)(=O)Cl.Cn1cc(NC(=O)c2cccc(-c3cnn(CC#CCCCN)c3)n2)c(C(=O)[O-])n1.Cn1cc2c(n1)C(=O)NCCCC#CCn1cc(cn1)-c1cccc(n1)C(=O)N2.[2H]CF.

What is the InChIKey of 4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate?

The InChIKey is KFNXVLOGMPJZQU-YKGPXHCOSA-M. The full InChI is InChI=1S/C26H31N7O5.C20H21N7O3.C20H19N7O2.C15H14N6O3.C8H15NO3S.C7H13NO.CH3ClO2S.CH3F/c1-26(2,3)38-25(36)27-13-8-6-7-9-14-33-16-18(15-28-33)19-11-10-12-20(29-19)23(34)30-21-17-32(4)31-22(21)24(35)37-5;1-26-13-17(18(25-26)20(29)30)24-19(28)16-8-6-7-15(23-16)14-11-22-27(12-14)10-5-3-2-4-9-21;1-26-13-17-18(25-26)20(29)21-9-4-2-3-5-10-27-12-14(11-22-27)15-7-6-8-16(23-15)19(28)24-17;1-21-8-12(13(20-21)15(23)24-2)19-14(22)11-5-3-4-10(18-11)9-6-16-17-7-9;1-9-7-5-3-4-6-8-12-13(2,10)11;1-8-6-4-2-3-5-7-9;1-5(2,3)4;1-2/h10-12,15-17H,6,8,13-14H2,1-5H3,(H,27,36)(H,30,34);6-8,11-13H,2,4,9-10,21H2,1H3,(H,24,28)(H,29,30);6-8,11-13H,2,4,9-10H2,1H3,(H,21,29)(H,24,28);3-8H,1-2H3,(H,16,17)(H,19,22);9H,3,5,7-8H2,1-2H3;8-9H,2,4,6-7H2,1H3;1H3;1H3/p-1/i;;;;;;;1D.

What are the key properties of 4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate?

4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate has a molecular weight of 2125.80 g/mol, XLogP of 6.48, 27 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[1-(6-aminohex-2-ynyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;deuterio(fluoro)methane;methanesulfonyl chloride;6-(methylamino)hex-2-yn-1-ol;6-(methylamino)hex-2-ynyl methanesulfonate;16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-7-yne-13,20-dione;methyl 1-methyl-4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-ynyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 159119810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).