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

C34H29F2N7O2 — CID 11642922

IUPACN-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1
InChIInChI=1S/C34H29F2N7O2/c1-42(2)18-19-45-25-11-6-10-24(21-25)39-34-37-16-15-28(40-34)31-29-14-3-4-17-43(29)41-32(31)22-8-5-9-23(20-22)38-33(44)30-26(35)12-7-13-27(30)36/h3-17,20-21H,18-19H2,1-2H3,(H,38,44)(H,37,39,40)
InChIKeyDLOZTECELSBLFL-UHFFFAOYSA-N
MW605.65 g/mol
LogP6.67
Rot. Bonds10

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

N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 11642922) has the molecular formula C34H29F2N7O2 and a molecular weight of 605.65 g/mol. Its IUPAC name is N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
PubChem CID11642922
Molecular FormulaC34H29F2N7O2
Molecular Weight605.65 g/mol
Exact Mass605.24
IUPAC NameN-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1
InChIInChI=1S/C34H29F2N7O2/c1-42(2)18-19-45-25-11-6-10-24(21-25)39-34-37-16-15-28(40-34)31-29-14-3-4-17-43(29)41-32(31)22-8-5-9-23(20-22)38-33(44)30-26(35)12-7-13-27(30)36/h3-17,20-21H,18-19H2,1-2H3,(H,38,44)(H,37,39,40)
InChIKeyDLOZTECELSBLFL-UHFFFAOYSA-N
XLogP6.67
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 11642922) is N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is CN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1.
What is the InChIKey of N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is DLOZTECELSBLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N7O2/c1-42(2)18-19-45-25-11-6-10-24(21-25)39-34-37-16-15-28(40-34)31-29-14-3-4-17-43(29)41-32(31)22-8-5-9-23(20-22)38-33(44)30-26(35)12-7-13-27(30)36/h3-17,20-21H,18-19H2,1-2H3,(H,38,44)(H,37,39,40).
What are the key properties of N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 605.65 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 11642922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).