3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

C22H20ClFN6 — CID 68788419

IUPAC3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2cc(F)cc(Cl)c2cn1
InChIInChI=1S/C22H20ClFN6/c23-19-8-15(24)5-13-7-20(27-10-17(13)19)16-6-14(9-28-22(16)25)18-11-29-30-21(18)12-1-3-26-4-2-12/h5-12,26H,1-4H2,(H2,25,28)(H,29,30)
InChIKeyUJFJFQQQTPXEJS-UHFFFAOYSA-N
MW422.90 g/mol
LogP4.53
Rot. Bonds3

About 3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 68788419) has the molecular formula C22H20ClFN6 and a molecular weight of 422.90 g/mol. Its IUPAC name is 3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
PubChem CID68788419
Molecular FormulaC22H20ClFN6
Molecular Weight422.90 g/mol
Exact Mass422.14
IUPAC Name3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2cc(F)cc(Cl)c2cn1
InChIInChI=1S/C22H20ClFN6/c23-19-8-15(24)5-13-7-20(27-10-17(13)19)16-6-14(9-28-22(16)25)18-11-29-30-21(18)12-1-3-26-4-2-12/h5-12,26H,1-4H2,(H2,25,28)(H,29,30)
InChIKeyUJFJFQQQTPXEJS-UHFFFAOYSA-N
XLogP4.53
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine (CID 68788419) is 3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine is Nc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2cc(F)cc(Cl)c2cn1.
What is the InChIKey of 3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is UJFJFQQQTPXEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6/c23-19-8-15(24)5-13-7-20(27-10-17(13)19)16-6-14(9-28-22(16)25)18-11-29-30-21(18)12-1-3-26-4-2-12/h5-12,26H,1-4H2,(H2,25,28)(H,29,30).
What are the key properties of 3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine?
3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 422.90 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-6-fluoroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 68788419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).