N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide

C27H22F2N6O2 — CID 86732448

IUPACN-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide
SMILESCCOc1cc(F)c(Cn2nc(-c3nccc(N(C(C)=O)c4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H22F2N6O2/c1-3-37-19-14-22(28)21(23(29)15-19)16-34-24-7-5-4-6-20(24)26(33-34)27-31-13-10-25(32-27)35(17(2)36)18-8-11-30-12-9-18/h4-15H,3,16H2,1-2H3
InChIKeyQYFDOMPSXUHFOK-UHFFFAOYSA-N
MW500.51 g/mol
LogP5.30
Rot. Bonds7

About N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide

N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide (PubChem CID 86732448) has the molecular formula C27H22F2N6O2 and a molecular weight of 500.51 g/mol. Its IUPAC name is N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide
PubChem CID86732448
Molecular FormulaC27H22F2N6O2
Molecular Weight500.51 g/mol
Exact Mass500.18
IUPAC NameN-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide
SMILESCCOc1cc(F)c(Cn2nc(-c3nccc(N(C(C)=O)c4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H22F2N6O2/c1-3-37-19-14-22(28)21(23(29)15-19)16-34-24-7-5-4-6-20(24)26(33-34)27-31-13-10-25(32-27)35(17(2)36)18-8-11-30-12-9-18/h4-15H,3,16H2,1-2H3
InChIKeyQYFDOMPSXUHFOK-UHFFFAOYSA-N
XLogP5.30
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Ibrutinib, (S)-
CID 24821023
2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CID 118958833
6-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-7-[2-(4,4-difluorocyclohexyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023791
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
Triazolopyridazine, 10f
CID 24824705
Triazolopyridazine, 10a
CID 24864822
4-((6-(3-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)-7-methoxyquinoline
CID 24864823
Triazolopyridazine, 10c
CID 24864824
Triazolopyridazine, 10d
CID 24864825

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide?
The IUPAC name of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide (CID 86732448) is N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide.
What is the SMILES notation for N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide?
The canonical SMILES for N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide is CCOc1cc(F)c(Cn2nc(-c3nccc(N(C(C)=O)c4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide?
The InChIKey is QYFDOMPSXUHFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O2/c1-3-37-19-14-22(28)21(23(29)15-19)16-34-24-7-5-4-6-20(24)26(33-34)27-31-13-10-25(32-27)35(17(2)36)18-8-11-30-12-9-18/h4-15H,3,16H2,1-2H3.
What are the key properties of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide?
N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide has a molecular weight of 500.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-ylacetamide is sourced from PubChem (CID 86732448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).