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

C31H31F3N8O6 — CID 146586543

IUPAC3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid
SMILESCOc1ccc(NC(=O)N2C3CC2C(F)(F)N(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)CF
InChIInChI=1S/C29H28F2N8O4.C2H3FO2/c1-28(2,41)16-43-21-9-22(26-18(10-32)12-35-38(26)15-21)17-4-6-24(33-11-17)37-14-20-8-23(29(37,30)31)39(20)27(40)36-19-5-7-25(42-3)34-13-19;3-1-2(4)5/h4-7,9,11-13,15,20,23,41H,8,14,16H2,1-3H3,(H,36,40);1H2,(H,4,5)
InChIKeyAPLBGMXMNOYIIO-UHFFFAOYSA-N
MW668.63 g/mol
LogP3.95
Rot. Bonds8

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

3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid (PubChem CID 146586543) has the molecular formula C31H31F3N8O6 and a molecular weight of 668.63 g/mol. Its IUPAC name is 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid.

Molecular Properties

Compound Name3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid
PubChem CID146586543
Molecular FormulaC31H31F3N8O6
Molecular Weight668.63 g/mol
Exact Mass668.23
IUPAC Name3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid
SMILESCOc1ccc(NC(=O)N2C3CC2C(F)(F)N(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)CF
InChIInChI=1S/C29H28F2N8O4.C2H3FO2/c1-28(2,41)16-43-21-9-22(26-18(10-32)12-35-38(26)15-21)17-4-6-24(33-11-17)37-14-20-8-23(29(37,30)31)39(20)27(40)36-19-5-7-25(42-3)34-13-19;3-1-2(4)5/h4-7,9,11-13,15,20,23,41H,8,14,16H2,1-3H3,(H,36,40);1H2,(H,4,5)
InChIKeyAPLBGMXMNOYIIO-UHFFFAOYSA-N
XLogP3.95
TPSA178.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.63
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid?
The IUPAC name of 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid (CID 146586543) is 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid.
What is the SMILES notation for 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid?
The canonical SMILES for 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid is COc1ccc(NC(=O)N2C3CC2C(F)(F)N(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)CF.
What is the InChIKey of 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid?
The InChIKey is APLBGMXMNOYIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O4.C2H3FO2/c1-28(2,41)16-43-21-9-22(26-18(10-32)12-35-38(26)15-21)17-4-6-24(33-11-17)37-14-20-8-23(29(37,30)31)39(20)27(40)36-19-5-7-25(42-3)34-13-19;3-1-2(4)5/h4-7,9,11-13,15,20,23,41H,8,14,16H2,1-3H3,(H,36,40);1H2,(H,4,5).
What are the key properties of 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid?
3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid has a molecular weight of 668.63 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,2-difluoro-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2-fluoroacetic acid is sourced from PubChem (CID 146586543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).