calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate)

C83H99CaF6MgN22O22P3S3 — CID 167563227

About calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate)

calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate) (PubChem CID 167563227) has the molecular formula C83H99CaF6MgN22O22P3S3 and a molecular weight of 2124.33 g/mol. Its IUPAC name is calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate).

Molecular Properties

• Compound Name: calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate)
• PubChem CID: 167563227
• Molecular Formula: C83H99CaF6MgN22O22P3S3
• Molecular Weight: 2124.33 g/mol
• Exact Mass: 2122.51
• IUPAC Name: calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate)
• SMILES: CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](N)CO.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(C(C)OP(=O)([O-])[O-])c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(C)OP(=O)([O-])[O-])c4)n3)c(-c3nc(F)ccc3F)n2)CC1.[Ca+2].[Mg+2]
• InChI: InChI=1S/3C25H28F2N7O6PS.C8H19NO4.Ca.Mg/c3*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;1-2-3-6(11)8(13)7(12)5(9)4-10;;/h3*8-14,16-17H,3-7H2,1-2H3,(H,29,35)(H2,36,37,38);5-8,10-13H,2-4,9H2,1H3;;/q;;;;2*+2/p-4/t;;;5-,6+,7-,8-;;/m...1../s1
• InChIKey: BRGBKJLNKXSYIV-QGNHNYCBSA-J
• XLogP: 9.73
• TPSA: 617.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2124.33
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate)?

The IUPAC name of calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate) (CID 167563227) is calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate).

What is the SMILES notation for calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate)?

The canonical SMILES for calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate) is CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](N)CO.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(C(C)OP(=O)([O-])[O-])c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(C)OP(=O)([O-])[O-])c4)n3)c(-c3nc(F)ccc3F)n2)CC1.[Ca+2].[Mg+2].

What is the InChIKey of calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate)?

The InChIKey is BRGBKJLNKXSYIV-QGNHNYCBSA-J. The full InChI is InChI=1S/3C25H28F2N7O6PS.C8H19NO4.Ca.Mg/c3*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;1-2-3-6(11)8(13)7(12)5(9)4-10;;/h3*8-14,16-17H,3-7H2,1-2H3,(H,29,35)(H2,36,37,38);5-8,10-13H,2-4,9H2,1H3;;/q;;;;2*+2/p-4/t;;;5-,6+,7-,8-;;/m...1../s1.

What are the key properties of calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate)?

calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate) has a molecular weight of 2124.33 g/mol, XLogP of 9.73, 36 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;magnesium;(2R,3R,4R,5S)-2-aminooctane-1,3,4,5-tetrol;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(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 phosphate) is sourced from PubChem (CID 167563227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).