2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

C36H31F2N7O2 — CID 11671800

IUPAC2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESC=CCN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5cc(F)ccc5F)c4)nn4ccccc34)n2)c1
InChIInChI=1S/C36H31F2N7O2/c1-3-17-44(2)19-20-47-28-11-7-10-27(23-28)41-36-39-16-15-31(42-36)33-32-12-4-5-18-45(32)43-34(33)24-8-6-9-26(21-24)40-35(46)29-22-25(37)13-14-30(29)38/h3-16,18,21-23H,1,17,19-20H2,2H3,(H,40,46)(H,39,41,42)
InChIKeyAEVQQWKMJXGNRU-UHFFFAOYSA-N
MW631.69 g/mol
LogP7.23
Rot. Bonds12

About 2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 11671800) has the molecular formula C36H31F2N7O2 and a molecular weight of 631.69 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
PubChem CID11671800
Molecular FormulaC36H31F2N7O2
Molecular Weight631.69 g/mol
Exact Mass631.25
IUPAC Name2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESC=CCN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5cc(F)ccc5F)c4)nn4ccccc34)n2)c1
InChIInChI=1S/C36H31F2N7O2/c1-3-17-44(2)19-20-47-28-11-7-10-27(23-28)41-36-39-16-15-31(42-36)33-32-12-4-5-18-45(32)43-34(33)24-8-6-9-26(21-24)40-35(46)29-22-25(37)13-14-30(29)38/h3-16,18,21-23H,1,17,19-20H2,2H3,(H,40,46)(H,39,41,42)
InChIKeyAEVQQWKMJXGNRU-UHFFFAOYSA-N
XLogP7.23
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 11671800) is 2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is C=CCN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5cc(F)ccc5F)c4)nn4ccccc34)n2)c1.
What is the InChIKey of 2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is AEVQQWKMJXGNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N7O2/c1-3-17-44(2)19-20-47-28-11-7-10-27(23-28)41-36-39-16-15-31(42-36)33-32-12-4-5-18-45(32)43-34(33)24-8-6-9-26(21-24)40-35(46)29-22-25(37)13-14-30(29)38/h3-16,18,21-23H,1,17,19-20H2,2H3,(H,40,46)(H,39,41,42).
What are the key properties of 2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 631.69 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[3-[3-[2-[3-[2-[methyl(prop-2-enyl)amino]ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 11671800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).