[1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate

C30H29ClF3N7O5 — CID 134496116

About [1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate

[1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 134496116) has the molecular formula C30H29ClF3N7O5 and a molecular weight of 660.05 g/mol. Its IUPAC name is [1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 134496116
• Molecular Formula: C30H29ClF3N7O5
• Molecular Weight: 660.05 g/mol
• Exact Mass: 659.19
• IUPAC Name: [1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc(NC(=O)N2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)OC(=O)C(F)(F)F)cn5ncc(Cl)c45)cn2)C3)cn1
• InChI: InChI=1S/C30H29ClF3N7O5/c1-29(2,46-27(42)30(32,33)34)16-45-21-9-22(26-23(31)12-37-40(26)15-21)17-4-6-24(35-10-17)39-13-19-8-20(14-39)41(19)28(43)38-18-5-7-25(44-3)36-11-18/h4-7,9-12,15,19-20H,8,13-14,16H2,1-3H3,(H,38,43)
• InChIKey: ZJDQCPDSHJLZHX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.05
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate (CID 134496116) is [1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate is COc1ccc(NC(=O)N2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)OC(=O)C(F)(F)F)cn5ncc(Cl)c45)cn2)C3)cn1.

What is the InChIKey of [1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is ZJDQCPDSHJLZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N7O5/c1-29(2,46-27(42)30(32,33)34)16-45-21-9-22(26-23(31)12-37-40(26)15-21)17-4-6-24(35-10-17)39-13-19-8-20(14-39)41(19)28(43)38-18-5-7-25(44-3)36-11-18/h4-7,9-12,15,19-20H,8,13-14,16H2,1-3H3,(H,38,43).

What are the key properties of [1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate?

[1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 660.05 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-chloro-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134496116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).