1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one

C19H19BrF3N5O2 — CID 24992834

IUPAC1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one
SMILESNc1ncc(Br)cc1C(=O)c1cccc(N2CCCN(C(=O)CC(F)(F)F)CC2)n1
InChIInChI=1S/C19H19BrF3N5O2/c20-12-9-13(18(24)25-11-12)17(30)14-3-1-4-15(26-14)27-5-2-6-28(8-7-27)16(29)10-19(21,22)23/h1,3-4,9,11H,2,5-8,10H2,(H2,24,25)
InChIKeyINJPHOGABBEGHV-UHFFFAOYSA-N
MW486.29 g/mol
LogP3.04
Rot. Bonds4

About 1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 24992834) has the molecular formula C19H19BrF3N5O2 and a molecular weight of 486.29 g/mol. Its IUPAC name is 1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID24992834
Molecular FormulaC19H19BrF3N5O2
Molecular Weight486.29 g/mol
Exact Mass485.07
IUPAC Name1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one
SMILESNc1ncc(Br)cc1C(=O)c1cccc(N2CCCN(C(=O)CC(F)(F)F)CC2)n1
InChIInChI=1S/C19H19BrF3N5O2/c20-12-9-13(18(24)25-11-12)17(30)14-3-1-4-15(26-14)27-5-2-6-28(8-7-27)16(29)10-19(21,22)23/h1,3-4,9,11H,2,5-8,10H2,(H2,24,25)
InChIKeyINJPHOGABBEGHV-UHFFFAOYSA-N
XLogP3.04
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one (CID 24992834) is 1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one is Nc1ncc(Br)cc1C(=O)c1cccc(N2CCCN(C(=O)CC(F)(F)F)CC2)n1.
What is the InChIKey of 1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is INJPHOGABBEGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF3N5O2/c20-12-9-13(18(24)25-11-12)17(30)14-3-1-4-15(26-14)27-5-2-6-28(8-7-27)16(29)10-19(21,22)23/h1,3-4,9,11H,2,5-8,10H2,(H2,24,25).
What are the key properties of 1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 486.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-amino-5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 24992834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).