4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide

C27H23F2N7O3 — CID 89487474

IUPAC4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C(N)=O)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H23F2N7O3/c1-3-39-15-10-19(28)18(20(29)11-15)14-36-22-7-5-4-6-16(22)24(35-36)27-32-13-23(38-2)26(34-27)33-21-8-9-31-12-17(21)25(30)37/h4-13H,3,14H2,1-2H3,(H2,30,37)(H,31,32,33,34)
InChIKeyKGMZSVKLHPLKJI-UHFFFAOYSA-N
MW531.52 g/mol
LogP4.46
Rot. Bonds9

About 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide

4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 89487474) has the molecular formula C27H23F2N7O3 and a molecular weight of 531.52 g/mol. Its IUPAC name is 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
PubChem CID89487474
Molecular FormulaC27H23F2N7O3
Molecular Weight531.52 g/mol
Exact Mass531.18
IUPAC Name4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C(N)=O)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H23F2N7O3/c1-3-39-15-10-19(28)18(20(29)11-15)14-36-22-7-5-4-6-16(22)24(35-36)27-32-13-23(38-2)26(34-27)33-21-8-9-31-12-17(21)25(30)37/h4-13H,3,14H2,1-2H3,(H2,30,37)(H,31,32,33,34)
InChIKeyKGMZSVKLHPLKJI-UHFFFAOYSA-N
XLogP4.46
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide (CID 89487474) is 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C(N)=O)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is KGMZSVKLHPLKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O3/c1-3-39-15-10-19(28)18(20(29)11-15)14-36-22-7-5-4-6-16(22)24(35-36)27-32-13-23(38-2)26(34-27)33-21-8-9-31-12-17(21)25(30)37/h4-13H,3,14H2,1-2H3,(H2,30,37)(H,31,32,33,34).
What are the key properties of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 531.52 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 89487474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).