azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone

C29H37FN8O2 — CID 165136995

IUPACazetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(CC6(F)CCN(C(=O)C7CNC7)CC6)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C29H37FN8O2/c1-28(4-5-28)40-21-2-3-23-22(14-21)26(35-34-23)24-15-25(33-19-32-24)37-12-10-36(11-13-37)18-29(30)6-8-38(9-7-29)27(39)20-16-31-17-20/h2-3,14-15,19-20,31H,4-13,16-18H2,1H3,(H,34,35)
InChIKeyPBRCUTKMXASESG-UHFFFAOYSA-N
MW548.67 g/mol
LogP2.62
Rot. Bonds7

About azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone

azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 165136995) has the molecular formula C29H37FN8O2 and a molecular weight of 548.67 g/mol. Its IUPAC name is azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Nameazetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID165136995
Molecular FormulaC29H37FN8O2
Molecular Weight548.67 g/mol
Exact Mass548.30
IUPAC Nameazetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(CC6(F)CCN(C(=O)C7CNC7)CC6)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C29H37FN8O2/c1-28(4-5-28)40-21-2-3-23-22(14-21)26(35-34-23)24-15-25(33-19-32-24)37-12-10-36(11-13-37)18-29(30)6-8-38(9-7-29)27(39)20-16-31-17-20/h2-3,14-15,19-20,31H,4-13,16-18H2,1H3,(H,34,35)
InChIKeyPBRCUTKMXASESG-UHFFFAOYSA-N
XLogP2.62
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 165136510
3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 165137965
ethane;5-(1-methylcyclopropyl)oxy-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-indazole;molecular hydrogen;hydrofluoride
CID 144694928
3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 165136830
2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
CID 90398386
2-methyl-8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 78324899
[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 123483257
5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
CID 165137321
[4-fluoro-1-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanol
CID 90398509
3-[6-[(3R)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 78324278
(3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 90398251
3-[6-(3-iodopyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 165138096

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone (CID 165136995) is azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(CC6(F)CCN(C(=O)C7CNC7)CC6)CC5)ncn4)c3c2)CC1.
What is the InChIKey of azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is PBRCUTKMXASESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O2/c1-28(4-5-28)40-21-2-3-23-22(14-21)26(35-34-23)24-15-25(33-19-32-24)37-12-10-36(11-13-37)18-29(30)6-8-38(9-7-29)27(39)20-16-31-17-20/h2-3,14-15,19-20,31H,4-13,16-18H2,1H3,(H,34,35).
What are the key properties of azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone?
azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 548.67 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl-[4-fluoro-4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 165136995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).