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

C24H22F3N7O3 — CID 86580901

IUPAC4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C(N)=O)n3)c(F)c2C)c(F)c1
InChIInChI=1S/C24H22F3N7O3/c1-4-37-13-7-16(25)15(17(26)8-13)11-34-12(2)20(27)21(33-34)24-30-10-19(36-3)23(32-24)31-18-5-6-29-9-14(18)22(28)35/h5-10H,4,11H2,1-3H3,(H2,28,35)(H,29,30,31,32)
InChIKeyWBYMTFJRNRYBJK-UHFFFAOYSA-N
MW513.48 g/mol
LogP3.76
Rot. Bonds9

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

4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 86580901) has the molecular formula C24H22F3N7O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
PubChem CID86580901
Molecular FormulaC24H22F3N7O3
Molecular Weight513.48 g/mol
Exact Mass513.17
IUPAC Name4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C(N)=O)n3)c(F)c2C)c(F)c1
InChIInChI=1S/C24H22F3N7O3/c1-4-37-13-7-16(25)15(17(26)8-13)11-34-12(2)20(27)21(33-34)24-30-10-19(36-3)23(32-24)31-18-5-6-29-9-14(18)22(28)35/h5-10H,4,11H2,1-3H3,(H2,28,35)(H,29,30,31,32)
InChIKeyWBYMTFJRNRYBJK-UHFFFAOYSA-N
XLogP3.76
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Amg-337
CID 44181686
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
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 72202254
5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
CID 72202696
[3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol
CID 72202697
N-(5-fluoro-2-pyridinyl)-6-pyrimidin-5-yloxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 118096900
US10774086, Example 24
CID 139465947
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611462
US9765058, Example 2-2-9
CID 86580571
US9765058, Example 2-2-10
CID 86580572
N,N,1,3-tetramethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 9893282

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide (CID 86580901) is 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-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]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C(N)=O)n3)c(F)c2C)c(F)c1.
What is the InChIKey of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is WBYMTFJRNRYBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3/c1-4-37-13-7-16(25)15(17(26)8-13)11-34-12(2)20(27)21(33-34)24-30-10-19(36-3)23(32-24)31-18-5-6-29-9-14(18)22(28)35/h5-10H,4,11H2,1-3H3,(H2,28,35)(H,29,30,31,32).
What are the key properties of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 3.76, 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]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 86580901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).