N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C34H24F2N8O — CID 59452676

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCn1cc(-c2cccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c2)cn1
InChIInChI=1S/C34H24F2N8O/c1-43-20-24(19-38-43)21-7-5-10-25(18-21)39-34-37-15-14-28(40-34)32-30(41-29-13-2-3-16-44(29)32)22-8-4-9-23(17-22)33(45)42-31-26(35)11-6-12-27(31)36/h2-20H,1H3,(H,42,45)(H,37,39,40)
InChIKeyJGMJCQJURLCLJC-UHFFFAOYSA-N
MW598.62 g/mol
LogP7.13
Rot. Bonds7

About N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452676) has the molecular formula C34H24F2N8O and a molecular weight of 598.62 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452676
Molecular FormulaC34H24F2N8O
Molecular Weight598.62 g/mol
Exact Mass598.20
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCn1cc(-c2cccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c2)cn1
InChIInChI=1S/C34H24F2N8O/c1-43-20-24(19-38-43)21-7-5-10-25(18-21)39-34-37-15-14-28(40-34)32-30(41-29-13-2-3-16-44(29)32)22-8-4-9-23(17-22)33(45)42-31-26(35)11-6-12-27(31)36/h2-20H,1H3,(H,42,45)(H,37,39,40)
InChIKeyJGMJCQJURLCLJC-UHFFFAOYSA-N
XLogP7.13
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452676) is N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is Cn1cc(-c2cccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c2)cn1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is JGMJCQJURLCLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F2N8O/c1-43-20-24(19-38-43)21-7-5-10-25(18-21)39-34-37-15-14-28(40-34)32-30(41-29-13-2-3-16-44(29)32)22-8-4-9-23(17-22)33(45)42-31-26(35)11-6-12-27(31)36/h2-20H,1H3,(H,42,45)(H,37,39,40).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 598.62 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[3-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).