1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone

C26H20F2N6O2 — CID 86732438

IUPAC1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone
SMILESCOc1cnc(-c2nn(Cc3c(F)cc(C(C)=O)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C26H20F2N6O2/c1-15(35)16-11-20(27)19(21(28)12-16)14-34-22-6-4-3-5-18(22)24(33-34)26-30-13-23(36-2)25(32-26)31-17-7-9-29-10-8-17/h3-13H,14H2,1-2H3,(H,29,30,31,32)
InChIKeySSCOALSJVDHZOY-UHFFFAOYSA-N
MW486.48 g/mol
LogP5.17
Rot. Bonds7

About 1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone

1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone (PubChem CID 86732438) has the molecular formula C26H20F2N6O2 and a molecular weight of 486.48 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone
PubChem CID86732438
Molecular FormulaC26H20F2N6O2
Molecular Weight486.48 g/mol
Exact Mass486.16
IUPAC Name1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone
SMILESCOc1cnc(-c2nn(Cc3c(F)cc(C(C)=O)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C26H20F2N6O2/c1-15(35)16-11-20(27)19(21(28)12-16)14-34-22-6-4-3-5-18(22)24(33-34)26-30-13-23(36-2)25(32-26)31-17-7-9-29-10-8-17/h3-13H,14H2,1-2H3,(H,29,30,31,32)
InChIKeySSCOALSJVDHZOY-UHFFFAOYSA-N
XLogP5.17
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 118974944
5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
CID 130430073
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzamide
CID 71554582
2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate
CID 118974946
[2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride
CID 89488624
2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone
CID 89487470
2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid
CID 89487718
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfonylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71554403
3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 86269149
ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate
CID 140809546
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 89487388

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone (CID 86732438) is 1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone is COc1cnc(-c2nn(Cc3c(F)cc(C(C)=O)cc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone?
The InChIKey is SSCOALSJVDHZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O2/c1-15(35)16-11-20(27)19(21(28)12-16)14-34-22-6-4-3-5-18(22)24(33-34)26-30-13-23(36-2)25(32-26)31-17-7-9-29-10-8-17/h3-13H,14H2,1-2H3,(H,29,30,31,32).
What are the key properties of 1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone?
1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone has a molecular weight of 486.48 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 86732438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).