[(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone

C21H21BrN6O — CID 90412039

IUPAC[(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ccc(Br)cn2)C3)c1-n1nccn1
InChIInChI=1S/C21H21BrN6O/c1-13-3-2-4-16(20(13)28-24-9-10-25-28)21(29)27-15-6-7-18(27)17(11-15)26-19-8-5-14(22)12-23-19/h2-5,8-10,12,15,17-18H,6-7,11H2,1H3,(H,23,26)/t15-,17-,18+/m1/s1
InChIKeyQOZHEUNRUWRYRC-NXHRZFHOSA-N
MW453.34 g/mol
LogP3.59
Rot. Bonds4

About [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone

[(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90412039) has the molecular formula C21H21BrN6O and a molecular weight of 453.34 g/mol. Its IUPAC name is [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID90412039
Molecular FormulaC21H21BrN6O
Molecular Weight453.34 g/mol
Exact Mass452.10
IUPAC Name[(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ccc(Br)cn2)C3)c1-n1nccn1
InChIInChI=1S/C21H21BrN6O/c1-13-3-2-4-16(20(13)28-24-9-10-25-28)21(29)27-15-6-7-18(27)17(11-15)26-19-8-5-14(22)12-23-19/h2-5,8-10,12,15,17-18H,6-7,11H2,1H3,(H,23,26)/t15-,17-,18+/m1/s1
InChIKeyQOZHEUNRUWRYRC-NXHRZFHOSA-N
XLogP3.59
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone (CID 90412039) is [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ccc(Br)cn2)C3)c1-n1nccn1.
What is the InChIKey of [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is QOZHEUNRUWRYRC-NXHRZFHOSA-N. The full InChI is InChI=1S/C21H21BrN6O/c1-13-3-2-4-16(20(13)28-24-9-10-25-28)21(29)27-15-6-7-18(27)17(11-15)26-19-8-5-14(22)12-23-19/h2-5,8-10,12,15,17-18H,6-7,11H2,1H3,(H,23,26)/t15-,17-,18+/m1/s1.
What are the key properties of [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone?
[(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 453.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90412039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).