6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide

C12H12BrFN4O — CID 138490488

IUPAC6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide
SMILESCC(C)Nc1c(C(N)=O)nnc2cc(F)c(Br)cc12
InChIInChI=1S/C12H12BrFN4O/c1-5(2)16-10-6-3-7(13)8(14)4-9(6)17-18-11(10)12(15)19/h3-5H,1-2H3,(H2,15,19)(H,16,17)
InChIKeyJFPNAAZDRPVBSM-UHFFFAOYSA-N
MW327.16 g/mol
LogP2.45
Rot. Bonds3

About 6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide

6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide (PubChem CID 138490488) has the molecular formula C12H12BrFN4O and a molecular weight of 327.16 g/mol. Its IUPAC name is 6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide.

Molecular Properties

Compound Name6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide
PubChem CID138490488
Molecular FormulaC12H12BrFN4O
Molecular Weight327.16 g/mol
Exact Mass326.02
IUPAC Name6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide
SMILESCC(C)Nc1c(C(N)=O)nnc2cc(F)c(Br)cc12
InChIInChI=1S/C12H12BrFN4O/c1-5(2)16-10-6-3-7(13)8(14)4-9(6)17-18-11(10)12(15)19/h3-5H,1-2H3,(H2,15,19)(H,16,17)
InChIKeyJFPNAAZDRPVBSM-UHFFFAOYSA-N
XLogP2.45
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide?
The IUPAC name of 6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide (CID 138490488) is 6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide.
What is the SMILES notation for 6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide?
The canonical SMILES for 6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide is CC(C)Nc1c(C(N)=O)nnc2cc(F)c(Br)cc12.
What is the InChIKey of 6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide?
The InChIKey is JFPNAAZDRPVBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O/c1-5(2)16-10-6-3-7(13)8(14)4-9(6)17-18-11(10)12(15)19/h3-5H,1-2H3,(H2,15,19)(H,16,17).
What are the key properties of 6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide?
6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide has a molecular weight of 327.16 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-4-(propan-2-ylamino)cinnoline-3-carboxamide is sourced from PubChem (CID 138490488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).