3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole

C26H24Cl2F2N6O — CID 170708875

IUPAC3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CC(C)(N5CCC5)C4)c(F)c3)c2c1F)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H24Cl2F2N6O/c1-14(21-16(27)10-31-11-17(21)28)37-20-5-4-19-22(23(20)30)24(34-33-19)15-8-18(29)25(32-9-15)35-12-26(2,13-35)36-6-3-7-36/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,33,34)/t14-/m1/s1
InChIKeyHETYMYXOYMPTHV-CQSZACIVSA-N
MW545.42 g/mol
LogP6.03
Rot. Bonds6

About 3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole

3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole (PubChem CID 170708875) has the molecular formula C26H24Cl2F2N6O and a molecular weight of 545.42 g/mol. Its IUPAC name is 3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole.

Molecular Properties

Compound Name3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole
PubChem CID170708875
Molecular FormulaC26H24Cl2F2N6O
Molecular Weight545.42 g/mol
Exact Mass544.14
IUPAC Name3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CC(C)(N5CCC5)C4)c(F)c3)c2c1F)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H24Cl2F2N6O/c1-14(21-16(27)10-31-11-17(21)28)37-20-5-4-19-22(23(20)30)24(34-33-19)15-8-18(29)25(32-9-15)35-12-26(2,13-35)36-6-3-7-36/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,33,34)/t14-/m1/s1
InChIKeyHETYMYXOYMPTHV-CQSZACIVSA-N
XLogP6.03
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.42
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole?
The IUPAC name of 3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole (CID 170708875) is 3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole.
What is the SMILES notation for 3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole?
The canonical SMILES for 3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole is C[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CC(C)(N5CCC5)C4)c(F)c3)c2c1F)c1c(Cl)cncc1Cl.
What is the InChIKey of 3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole?
The InChIKey is HETYMYXOYMPTHV-CQSZACIVSA-N. The full InChI is InChI=1S/C26H24Cl2F2N6O/c1-14(21-16(27)10-31-11-17(21)28)37-20-5-4-19-22(23(20)30)24(34-33-19)15-8-18(29)25(32-9-15)35-12-26(2,13-35)36-6-3-7-36/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,33,34)/t14-/m1/s1.
What are the key properties of 3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole?
3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole has a molecular weight of 545.42 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-fluoro-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazole is sourced from PubChem (CID 170708875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).