3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C21H19F2N7O2 — CID 50923877

IUPAC3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3
InChIInChI=1S/C21H19F2N7O2/c22-21(23)31-17-6-15-16(7-18(17)32-21)29-20(28-15)14-5-11(8-26-19(14)24)12-9-27-30(10-12)13-1-3-25-4-2-13/h5-10,13,25H,1-4H2,(H2,24,26)(H,28,29)
InChIKeyQEQBQWRMUSCHJK-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.32
Rot. Bonds3

About 3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 50923877) has the molecular formula C21H19F2N7O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID50923877
Molecular FormulaC21H19F2N7O2
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3
InChIInChI=1S/C21H19F2N7O2/c22-21(23)31-17-6-15-16(7-18(17)32-21)29-20(28-15)14-5-11(8-26-19(14)24)12-9-27-30(10-12)13-1-3-25-4-2-13/h5-10,13,25H,1-4H2,(H2,24,26)(H,28,29)
InChIKeyQEQBQWRMUSCHJK-UHFFFAOYSA-N
XLogP3.32
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 50923877) is 3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3.
What is the InChIKey of 3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is QEQBQWRMUSCHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O2/c22-21(23)31-17-6-15-16(7-18(17)32-21)29-20(28-15)14-5-11(8-26-19(14)24)12-9-27-30(10-12)13-1-3-25-4-2-13/h5-10,13,25H,1-4H2,(H2,24,26)(H,28,29).
What are the key properties of 3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 439.43 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 50923877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).