2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate)

C125H149F8N32O31PS6 — CID 167643994

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate)

2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate) (PubChem CID 167643994) has the molecular formula C125H149F8N32O31PS6 and a molecular weight of 2971.12 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate).

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate)
• PubChem CID: 167643994
• Molecular Formula: C125H149F8N32O31PS6
• Molecular Weight: 2971.12 g/mol
• Exact Mass: 2968.90
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate)
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(C)OP(=O)(O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)[C@@H](N)CC(O)OC)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)[C@@H](N)CC(O)OC)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(C4=CN(COC(=O)CN)NC4)n3)c(-c3nc(F)ccc3F)n2)CC1.NC(CO)(CO)CO.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/2C29H34F2N8O6S.C26H30F2N8O4S.C25H28F2N7O6PS.2C6H6O3S.C4H11NO3/c2*1-3-44-18-6-4-17(5-7-18)39-13-21(26(37-39)25-19(30)8-9-23(31)36-25)34-27(41)22-14-46-28(35-22)16-11-33-38(12-16)15-45-29(42)20(32)10-24(40)43-2;1-2-39-17-5-3-16(4-6-17)36-12-19(24(34-36)23-18(27)7-8-21(28)33-23)31-25(38)20-13-41-26(32-20)15-10-30-35(11-15)14-40-22(37)9-29;1-3-39-17-6-4-16(5-7-17)34-12-19(23(32-34)22-18(26)8-9-21(27)31-22)29-24(35)20-13-42-25(30-20)15-10-28-33(11-15)14(2)40-41(36,37)38;2*7-10(8,9)6-4-2-1-3-5-6;5-4(1-6,2-7)3-8/h2*8-9,11-14,17-18,20,24,40H,3-7,10,15,32H2,1-2H3,(H,34,41);7-8,11-13,16-17,30H,2-6,9-10,14,29H2,1H3,(H,31,38);8-14,16-17H,3-7H2,1-2H3,(H,29,35)(H2,36,37,38);2*1-5H,(H,7,8,9);6-8H,1-3,5H2/t2*17?,18?,20-,24?;;;;;/m00...../s1
• InChIKey: PORGCTBMAPYAIA-LJNWPATESA-N
• XLogP: 14.54
• TPSA: 874.54 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 59
• Rotatable Bonds: 51
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2971.12
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate)?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate) (CID 167643994) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate).

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate)?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate) is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(C)OP(=O)(O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)[C@@H](N)CC(O)OC)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)[C@@H](N)CC(O)OC)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(C4=CN(COC(=O)CN)NC4)n3)c(-c3nc(F)ccc3F)n2)CC1.NC(CO)(CO)CO.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate)?

The InChIKey is PORGCTBMAPYAIA-LJNWPATESA-N. The full InChI is InChI=1S/2C29H34F2N8O6S.C26H30F2N8O4S.C25H28F2N7O6PS.2C6H6O3S.C4H11NO3/c2*1-3-44-18-6-4-17(5-7-18)39-13-21(26(37-39)25-19(30)8-9-23(31)36-25)34-27(41)22-14-46-28(35-22)16-11-33-38(12-16)15-45-29(42)20(32)10-24(40)43-2;1-2-39-17-5-3-16(4-6-17)36-12-19(24(34-36)23-18(27)7-8-21(28)33-23)31-25(38)20-13-41-26(32-20)15-10-30-35(11-15)14-40-22(37)9-29;1-3-39-17-6-4-16(5-7-17)34-12-19(23(32-34)22-18(26)8-9-21(27)31-22)29-24(35)20-13-42-25(30-20)15-10-28-33(11-15)14(2)40-41(36,37)38;2*7-10(8,9)6-4-2-1-3-5-6;5-4(1-6,2-7)3-8/h2*8-9,11-14,17-18,20,24,40H,3-7,10,15,32H2,1-2H3,(H,34,41);7-8,11-13,16-17,30H,2-6,9-10,14,29H2,1H3,(H,31,38);8-14,16-17H,3-7H2,1-2H3,(H,29,35)(H2,36,37,38);2*1-5H,(H,7,8,9);6-8H,1-3,5H2/t2*17?,18?,20-,24?;;;;;/m00...../s1.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate)?

2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate) has a molecular weight of 2971.12 g/mol, XLogP of 14.54, 51 rotatable bonds, 18 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;benzenesulfonic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]-1,5-dihydropyrazol-2-yl]methyl 2-aminoacetate;1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate;bis([4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-4-hydroxy-4-methoxybutanoate) is sourced from PubChem (CID 167643994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).