3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid

C30H31ClF3N7O6 — CID 134496113

IUPAC3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)N2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(Cl)c45)cn2)C3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30ClN7O4.C2HF3O2/c1-28(2,38)16-40-21-9-22(26-23(29)12-32-35(26)15-21)17-4-6-24(30-10-17)34-13-19-8-20(14-34)36(19)27(37)33-18-5-7-25(39-3)31-11-18;3-2(4,5)1(6)7/h4-7,9-12,15,19-20,38H,8,13-14,16H2,1-3H3,(H,33,37);(H,6,7)
InChIKeyQGRPHFDYTKXVAN-UHFFFAOYSA-N
MW678.07 g/mol
LogP4.73
Rot. Bonds7

About 3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid

3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134496113) has the molecular formula C30H31ClF3N7O6 and a molecular weight of 678.07 g/mol. Its IUPAC name is 3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134496113
Molecular FormulaC30H31ClF3N7O6
Molecular Weight678.07 g/mol
Exact Mass677.20
IUPAC Name3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)N2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(Cl)c45)cn2)C3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30ClN7O4.C2HF3O2/c1-28(2,38)16-40-21-9-22(26-23(29)12-32-35(26)15-21)17-4-6-24(30-10-17)34-13-19-8-20(14-34)36(19)27(37)33-18-5-7-25(39-3)31-11-18;3-2(4,5)1(6)7/h4-7,9-12,15,19-20,38H,8,13-14,16H2,1-3H3,(H,33,37);(H,6,7)
InChIKeyQGRPHFDYTKXVAN-UHFFFAOYSA-N
XLogP4.73
TPSA154.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.07
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 134496113) is 3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)N2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(Cl)c45)cn2)C3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QGRPHFDYTKXVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O4.C2HF3O2/c1-28(2,38)16-40-21-9-22(26-23(29)12-32-35(26)15-21)17-4-6-24(30-10-17)34-13-19-8-20(14-34)36(19)27(37)33-18-5-7-25(39-3)31-11-18;3-2(4,5)1(6)7/h4-7,9-12,15,19-20,38H,8,13-14,16H2,1-3H3,(H,33,37);(H,6,7).
What are the key properties of 3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid?
3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 678.07 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134496113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).