3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide

C35H31F2N7O2 — CID 69362236

IUPAC3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(Cc5ccc(F)c(C(N)=O)c5F)c4)nn4ccccc34)n2)c1
InChIInChI=1S/C35H31F2N7O2/c1-43(2)17-18-46-26-10-6-9-25(21-26)40-35-39-15-14-28(41-35)31-29-11-3-4-16-44(29)42-33(31)24-8-5-7-22(20-24)19-23-12-13-27(36)30(32(23)37)34(38)45/h3-16,20-21H,17-19H2,1-2H3,(H2,38,45)(H,39,40,41)
InChIKeyCSPYYLOVFCDVPN-UHFFFAOYSA-N
MW619.68 g/mol
LogP6.11
Rot. Bonds11

About 3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide

3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide (PubChem CID 69362236) has the molecular formula C35H31F2N7O2 and a molecular weight of 619.68 g/mol. Its IUPAC name is 3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide
PubChem CID69362236
Molecular FormulaC35H31F2N7O2
Molecular Weight619.68 g/mol
Exact Mass619.25
IUPAC Name3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(Cc5ccc(F)c(C(N)=O)c5F)c4)nn4ccccc34)n2)c1
InChIInChI=1S/C35H31F2N7O2/c1-43(2)17-18-46-26-10-6-9-25(21-26)40-35-39-15-14-28(41-35)31-29-11-3-4-16-44(29)42-33(31)24-8-5-7-22(20-24)19-23-12-13-27(36)30(32(23)37)34(38)45/h3-16,20-21H,17-19H2,1-2H3,(H2,38,45)(H,39,40,41)
InChIKeyCSPYYLOVFCDVPN-UHFFFAOYSA-N
XLogP6.11
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide?
The IUPAC name of 3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide (CID 69362236) is 3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide?
The canonical SMILES for 3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide is CN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(Cc5ccc(F)c(C(N)=O)c5F)c4)nn4ccccc34)n2)c1.
What is the InChIKey of 3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide?
The InChIKey is CSPYYLOVFCDVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N7O2/c1-43(2)17-18-46-26-10-6-9-25(21-26)40-35-39-15-14-28(41-35)31-29-11-3-4-16-44(29)42-33(31)24-8-5-7-22(20-24)19-23-12-13-27(36)30(32(23)37)34(38)45/h3-16,20-21H,17-19H2,1-2H3,(H2,38,45)(H,39,40,41).
What are the key properties of 3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide?
3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide has a molecular weight of 619.68 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]methyl]-2,6-difluorobenzamide is sourced from PubChem (CID 69362236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).