3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine

C24H21ClF4N6 — CID 67521188

IUPAC3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCN(CC(F)(F)F)CC3)c2)cc1-c1cc2c(Cl)ccc(F)c2cn1
InChIInChI=1S/C24H21ClF4N6/c25-20-1-2-21(26)19-11-31-22(8-17(19)20)18-7-14(9-32-23(18)30)15-10-33-35(12-15)16-3-5-34(6-4-16)13-24(27,28)29/h1-2,7-12,16H,3-6,13H2,(H2,30,32)
InChIKeyZFKOPVCBZVHMQB-UHFFFAOYSA-N
MW504.92 g/mol
LogP5.73
Rot. Bonds4

About 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine

3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 67521188) has the molecular formula C24H21ClF4N6 and a molecular weight of 504.92 g/mol. Its IUPAC name is 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
PubChem CID67521188
Molecular FormulaC24H21ClF4N6
Molecular Weight504.92 g/mol
Exact Mass504.15
IUPAC Name3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCN(CC(F)(F)F)CC3)c2)cc1-c1cc2c(Cl)ccc(F)c2cn1
InChIInChI=1S/C24H21ClF4N6/c25-20-1-2-21(26)19-11-31-22(8-17(19)20)18-7-14(9-32-23(18)30)15-10-33-35(12-15)16-3-5-34(6-4-16)13-24(27,28)29/h1-2,7-12,16H,3-6,13H2,(H2,30,32)
InChIKeyZFKOPVCBZVHMQB-UHFFFAOYSA-N
XLogP5.73
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.92
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (CID 67521188) is 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is Nc1ncc(-c2cnn(C3CCN(CC(F)(F)F)CC3)c2)cc1-c1cc2c(Cl)ccc(F)c2cn1.
What is the InChIKey of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The InChIKey is ZFKOPVCBZVHMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N6/c25-20-1-2-21(26)19-11-31-22(8-17(19)20)18-7-14(9-32-23(18)30)15-10-33-35(12-15)16-3-5-34(6-4-16)13-24(27,28)29/h1-2,7-12,16H,3-6,13H2,(H2,30,32).
What are the key properties of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 504.92 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 67521188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).