3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole

C24H29FN6O2 — CID 165136830

IUPAC3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CC(OCC6(F)CCNCC6)C5)ncn4)c3c2)CC1
InChIInChI=1S/C24H29FN6O2/c1-23(4-5-23)33-16-2-3-19-18(10-16)22(30-29-19)20-11-21(28-15-27-20)31-12-17(13-31)32-14-24(25)6-8-26-9-7-24/h2-3,10-11,15,17,26H,4-9,12-14H2,1H3,(H,29,30)
InChIKeyAZNCOQKLSHZIJX-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.25
Rot. Bonds7

About 3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole

3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole (PubChem CID 165136830) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole.

Molecular Properties

Compound Name3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
PubChem CID165136830
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CC(OCC6(F)CCNCC6)C5)ncn4)c3c2)CC1
InChIInChI=1S/C24H29FN6O2/c1-23(4-5-23)33-16-2-3-19-18(10-16)22(30-29-19)20-11-21(28-15-27-20)31-12-17(13-31)32-14-24(25)6-8-26-9-7-24/h2-3,10-11,15,17,26H,4-9,12-14H2,1H3,(H,29,30)
InChIKeyAZNCOQKLSHZIJX-UHFFFAOYSA-N
XLogP3.25
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?
The IUPAC name of 3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole (CID 165136830) is 3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole.
What is the SMILES notation for 3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?
The canonical SMILES for 3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole is CC1(Oc2ccc3[nH]nc(-c4cc(N5CC(OCC6(F)CCNCC6)C5)ncn4)c3c2)CC1.
What is the InChIKey of 3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?
The InChIKey is AZNCOQKLSHZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-23(4-5-23)33-16-2-3-19-18(10-16)22(30-29-19)20-11-21(28-15-27-20)31-12-17(13-31)32-14-24(25)6-8-26-9-7-24/h2-3,10-11,15,17,26H,4-9,12-14H2,1H3,(H,29,30).
What are the key properties of 3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?
3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole has a molecular weight of 452.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole is sourced from PubChem (CID 165136830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).