3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol

C22H21ClN6O — CID 155381319

IUPAC3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol
SMILESCn1cc(-n2ncc3cc(Cl)c(N4CC5CC(C4)C5(O)c4cccnc4)cc32)cn1
InChIInChI=1S/C22H21ClN6O/c1-27-13-18(10-25-27)29-20-7-21(19(23)5-14(20)8-26-29)28-11-16-6-17(12-28)22(16,30)15-3-2-4-24-9-15/h2-5,7-10,13,16-17,30H,6,11-12H2,1H3
InChIKeyQXMTXSGKAGJSFT-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.15
Rot. Bonds3

About 3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol

3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol (PubChem CID 155381319) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol.

Molecular Properties

Compound Name3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol
PubChem CID155381319
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol
SMILESCn1cc(-n2ncc3cc(Cl)c(N4CC5CC(C4)C5(O)c4cccnc4)cc32)cn1
InChIInChI=1S/C22H21ClN6O/c1-27-13-18(10-25-27)29-20-7-21(19(23)5-14(20)8-26-29)28-11-16-6-17(12-28)22(16,30)15-3-2-4-24-9-15/h2-5,7-10,13,16-17,30H,6,11-12H2,1H3
InChIKeyQXMTXSGKAGJSFT-UHFFFAOYSA-N
XLogP3.15
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol?
The IUPAC name of 3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol (CID 155381319) is 3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol.
What is the SMILES notation for 3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol?
The canonical SMILES for 3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol is Cn1cc(-n2ncc3cc(Cl)c(N4CC5CC(C4)C5(O)c4cccnc4)cc32)cn1.
What is the InChIKey of 3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol?
The InChIKey is QXMTXSGKAGJSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-27-13-18(10-25-27)29-20-7-21(19(23)5-14(20)8-26-29)28-11-16-6-17(12-28)22(16,30)15-3-2-4-24-9-15/h2-5,7-10,13,16-17,30H,6,11-12H2,1H3.
What are the key properties of 3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol?
3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol has a molecular weight of 420.90 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.1]heptan-6-ol is sourced from PubChem (CID 155381319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).