3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine

C19H24BrF2N5 — CID 164769304

IUPAC3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine
SMILESCC(C)n1nc(Br)c2c(N)ncc(C3=CCC(NC4CC(F)(F)C4)CC3)c21
InChIInChI=1S/C19H24BrF2N5/c1-10(2)27-16-14(9-24-18(23)15(16)17(20)26-27)11-3-5-12(6-4-11)25-13-7-19(21,22)8-13/h3,9-10,12-13,25H,4-8H2,1-2H3,(H2,23,24)
InChIKeyGRRGATMAMSVIRD-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.68
Rot. Bonds4

About 3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine

3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine (PubChem CID 164769304) has the molecular formula C19H24BrF2N5 and a molecular weight of 440.34 g/mol. Its IUPAC name is 3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine
PubChem CID164769304
Molecular FormulaC19H24BrF2N5
Molecular Weight440.34 g/mol
Exact Mass439.12
IUPAC Name3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine
SMILESCC(C)n1nc(Br)c2c(N)ncc(C3=CCC(NC4CC(F)(F)C4)CC3)c21
InChIInChI=1S/C19H24BrF2N5/c1-10(2)27-16-14(9-24-18(23)15(16)17(20)26-27)11-3-5-12(6-4-11)25-13-7-19(21,22)8-13/h3,9-10,12-13,25H,4-8H2,1-2H3,(H2,23,24)
InChIKeyGRRGATMAMSVIRD-UHFFFAOYSA-N
XLogP4.68
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine?
The IUPAC name of 3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine (CID 164769304) is 3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for 3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine is CC(C)n1nc(Br)c2c(N)ncc(C3=CCC(NC4CC(F)(F)C4)CC3)c21.
What is the InChIKey of 3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine?
The InChIKey is GRRGATMAMSVIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrF2N5/c1-10(2)27-16-14(9-24-18(23)15(16)17(20)26-27)11-3-5-12(6-4-11)25-13-7-19(21,22)8-13/h3,9-10,12-13,25H,4-8H2,1-2H3,(H2,23,24).
What are the key properties of 3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine?
3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine has a molecular weight of 440.34 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 164769304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).