2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile

C23H17Cl3N6O — CID 174222815

IUPAC2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile
SMILESCC(Oc1cc2c(-c3cnc(N4CCC4)c(C#N)c3)n[nH]c2cc1Cl)c1c(Cl)cncc1Cl
InChIInChI=1S/C23H17Cl3N6O/c1-12(21-17(25)10-28-11-18(21)26)33-20-6-15-19(7-16(20)24)30-31-22(15)14-5-13(8-27)23(29-9-14)32-3-2-4-32/h5-7,9-12H,2-4H2,1H3,(H,30,31)
InChIKeyIYHPGCMQVSIHFM-UHFFFAOYSA-N
MW499.79 g/mol
LogP6.20
Rot. Bonds5

About 2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile

2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile (PubChem CID 174222815) has the molecular formula C23H17Cl3N6O and a molecular weight of 499.79 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile
PubChem CID174222815
Molecular FormulaC23H17Cl3N6O
Molecular Weight499.79 g/mol
Exact Mass498.05
IUPAC Name2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile
SMILESCC(Oc1cc2c(-c3cnc(N4CCC4)c(C#N)c3)n[nH]c2cc1Cl)c1c(Cl)cncc1Cl
InChIInChI=1S/C23H17Cl3N6O/c1-12(21-17(25)10-28-11-18(21)26)33-20-6-15-19(7-16(20)24)30-31-22(15)14-5-13(8-27)23(29-9-14)32-3-2-4-32/h5-7,9-12H,2-4H2,1H3,(H,30,31)
InChIKeyIYHPGCMQVSIHFM-UHFFFAOYSA-N
XLogP6.20
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.79
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile (CID 174222815) is 2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile is CC(Oc1cc2c(-c3cnc(N4CCC4)c(C#N)c3)n[nH]c2cc1Cl)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile?
The InChIKey is IYHPGCMQVSIHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N6O/c1-12(21-17(25)10-28-11-18(21)26)33-20-6-15-19(7-16(20)24)30-31-22(15)14-5-13(8-27)23(29-9-14)32-3-2-4-32/h5-7,9-12H,2-4H2,1H3,(H,30,31).
What are the key properties of 2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile?
2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile has a molecular weight of 499.79 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 174222815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).