6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

C90H93F3N30 — CID 165029770

About 6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 165029770) has the molecular formula C90H93F3N30 and a molecular weight of 1651.94 g/mol. Its IUPAC name is 6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 165029770
• Molecular Formula: C90H93F3N30
• Molecular Weight: 1651.94 g/mol
• Exact Mass: 1650.82
• IUPAC Name: 6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4C(C)c3ccc(-n4cc(F)cn4)nc3)nc2)n1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4C(C)c3ccc(-n4cc(F)cn4)nc3)nc2)n1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4C(C)c3ccc(-n4cc(F)cn4)nc3)nc2)n1
• InChI: InChI=1S/3C30H31FN10/c3*1-18-8-24(10-25-9-19(2)37-38-25)36-30(35-18)22-5-6-28(32-13-22)39-16-26-11-27(17-39)41(26)20(3)21-4-7-29(33-12-21)40-15-23(31)14-34-40/h3*4-9,12-15,20,26-27H,10-11,16-17H2,1-3H3,(H,37,38)
• InChIKey: MLQRYKQXORLNPX-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 313.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1651.94
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

The IUPAC name of 6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (CID 165029770) is 6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

What is the SMILES notation for 6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

The canonical SMILES for 6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4C(C)c3ccc(-n4cc(F)cn4)nc3)nc2)n1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4C(C)c3ccc(-n4cc(F)cn4)nc3)nc2)n1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4C(C)c3ccc(-n4cc(F)cn4)nc3)nc2)n1.

What is the InChIKey of 6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

The InChIKey is MLQRYKQXORLNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H31FN10/c3*1-18-8-24(10-25-9-19(2)37-38-25)36-30(35-18)22-5-6-28(32-13-22)39-16-26-11-27(17-39)41(26)20(3)21-4-7-29(33-12-21)40-15-23(31)14-34-40/h3*4-9,12-15,20,26-27H,10-11,16-17H2,1-3H3,(H,37,38).

What are the key properties of 6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 1651.94 g/mol, XLogP of 12.64, 21 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 165029770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).