N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

C37H34F3N7O2 — CID 44529362

IUPACN-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCCN(CC)CCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1F
InChIInChI=1S/C37H34F3N7O2/c1-3-46(4-2)19-9-21-49-32-16-15-26(23-29(32)40)43-37-41-18-17-30(44-37)34-31-14-5-6-20-47(31)45-35(34)24-10-7-11-25(22-24)42-36(48)33-27(38)12-8-13-28(33)39/h5-8,10-18,20,22-23H,3-4,9,19,21H2,1-2H3,(H,42,48)(H,41,43,44)
InChIKeyMGAJFDXBBJDXDR-UHFFFAOYSA-N
MW665.72 g/mol
LogP7.98
Rot. Bonds13

About N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 44529362) has the molecular formula C37H34F3N7O2 and a molecular weight of 665.72 g/mol. Its IUPAC name is N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
PubChem CID44529362
Molecular FormulaC37H34F3N7O2
Molecular Weight665.72 g/mol
Exact Mass665.27
IUPAC NameN-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCCN(CC)CCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1F
InChIInChI=1S/C37H34F3N7O2/c1-3-46(4-2)19-9-21-49-32-16-15-26(23-29(32)40)43-37-41-18-17-30(44-37)34-31-14-5-6-20-47(31)45-35(34)24-10-7-11-25(22-24)42-36(48)33-27(38)12-8-13-28(33)39/h5-8,10-18,20,22-23H,3-4,9,19,21H2,1-2H3,(H,42,48)(H,41,43,44)
InChIKeyMGAJFDXBBJDXDR-UHFFFAOYSA-N
XLogP7.98
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.72
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 44529362) is N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is CCN(CC)CCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1F.
What is the InChIKey of N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is MGAJFDXBBJDXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N7O2/c1-3-46(4-2)19-9-21-49-32-16-15-26(23-29(32)40)43-37-41-18-17-30(44-37)34-31-14-5-6-20-47(31)45-35(34)24-10-7-11-25(22-24)42-36(48)33-27(38)12-8-13-28(33)39/h5-8,10-18,20,22-23H,3-4,9,19,21H2,1-2H3,(H,42,48)(H,41,43,44).
What are the key properties of N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 665.72 g/mol, XLogP of 7.98, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 44529362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).