(2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide

C18H19BrN6O3 — CID 10297439

IUPAC(2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIInChI=1S/C18H19BrN6O3/c1-23(2)18(27)12-4-3-7-24(12)17(26)10-8-11(20)16-21-15(22-25(16)9-10)13-5-6-14(19)28-13/h5-6,8-9,12H,3-4,7,20H2,1-2H3/t12-/m0/s1
InChIKeyMHQDTQOPQRSKQC-LBPRGKRZSA-N
MW447.29 g/mol
LogP2.03
Rot. Bonds3

About (2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 10297439) has the molecular formula C18H19BrN6O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is (2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID10297439
Molecular FormulaC18H19BrN6O3
Molecular Weight447.29 g/mol
Exact Mass446.07
IUPAC Name(2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIInChI=1S/C18H19BrN6O3/c1-23(2)18(27)12-4-3-7-24(12)17(26)10-8-11(20)16-21-15(22-25(16)9-10)13-5-6-14(19)28-13/h5-6,8-9,12H,3-4,7,20H2,1-2H3/t12-/m0/s1
InChIKeyMHQDTQOPQRSKQC-LBPRGKRZSA-N
XLogP2.03
TPSA109.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 10297439) is (2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.
What is the InChIKey of (2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is MHQDTQOPQRSKQC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19BrN6O3/c1-23(2)18(27)12-4-3-7-24(12)17(26)10-8-11(20)16-21-15(22-25(16)9-10)13-5-6-14(19)28-13/h5-6,8-9,12H,3-4,7,20H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 447.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10297439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).