tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine

C65H70BF2N17O5 — CID 161135987

About tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine (PubChem CID 161135987) has the molecular formula C65H70BF2N17O5 and a molecular weight of 1218.20 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine.

Molecular Properties

• Compound Name: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine
• PubChem CID: 161135987
• Molecular Formula: C65H70BF2N17O5
• Molecular Weight: 1218.20 g/mol
• Exact Mass: 1217.58
• IUPAC Name: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1nc(-c2[nH]ncc2-c2ccc3ncc(-c4cnn([C@@H]5CCCC[C@H]5N)c4)cc3n2)ccc1F.Cc1nc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(-c4cn[nH]c4)cc3n2)ccc1F
• InChI: InChI=1S/C26H25FN8.C25H22FN7O.C14H23BN2O4/c1-15-19(27)6-7-23(32-15)26-18(13-30-34-26)21-8-9-22-24(33-21)10-16(11-29-22)17-12-31-35(14-17)25-5-3-2-4-20(25)28;1-15-19(26)5-6-22(30-15)25-18(14-33(32-25)24-4-2-3-9-34-24)20-7-8-21-23(31-20)10-16(11-27-21)17-12-28-29-13-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h6-14,20,25H,2-5,28H2,1H3,(H,30,34);5-8,10-14,24H,2-4,9H2,1H3,(H,28,29);8-9H,1-7H3/t20-,25-;;/m1../s1
• InChIKey: UMUMHLBBWMGBEK-SMVXIFJNSA-N
• XLogP: 11.89
• TPSA: 268.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.20
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine?

The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine (CID 161135987) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine.

What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine?

The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1nc(-c2[nH]ncc2-c2ccc3ncc(-c4cnn([C@@H]5CCCC[C@H]5N)c4)cc3n2)ccc1F.Cc1nc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(-c4cn[nH]c4)cc3n2)ccc1F.

What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine?

The InChIKey is UMUMHLBBWMGBEK-SMVXIFJNSA-N. The full InChI is InChI=1S/C26H25FN8.C25H22FN7O.C14H23BN2O4/c1-15-19(27)6-7-23(32-15)26-18(13-30-34-26)21-8-9-22-24(33-21)10-16(11-29-22)17-12-31-35(14-17)25-5-3-2-4-20(25)28;1-15-19(26)5-6-22(30-15)25-18(14-33(32-25)24-4-2-3-9-34-24)20-7-8-21-23(31-20)10-16(11-27-21)17-12-28-29-13-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h6-14,20,25H,2-5,28H2,1H3,(H,30,34);5-8,10-14,24H,2-4,9H2,1H3,(H,28,29);8-9H,1-7H3/t20-,25-;;/m1../s1.

What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine?

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine has a molecular weight of 1218.20 g/mol, XLogP of 11.89, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine is sourced from PubChem (CID 161135987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).