[1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone

C28H23BrFN9O — CID 167816783

IUPAC[1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone
SMILESCc1nn(-c2nc3ccccc3[nH]2)c2ncc(C(=O)N3CC(F)(c4cn([C@@H](C)c5ccccc5Br)nn4)C3)cc12
InChIInChI=1S/C28H23BrFN9O/c1-16-20-11-18(12-31-25(20)39(35-16)27-32-22-9-5-6-10-23(22)33-27)26(40)37-14-28(30,15-37)24-13-38(36-34-24)17(2)19-7-3-4-8-21(19)29/h3-13,17H,14-15H2,1-2H3,(H,32,33)/t17-/m0/s1
InChIKeyRNTMTQRMZZZRTQ-KRWDZBQOSA-N
MW600.46 g/mol
LogP4.89
Rot. Bonds5

About [1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone

[1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone (PubChem CID 167816783) has the molecular formula C28H23BrFN9O and a molecular weight of 600.46 g/mol. Its IUPAC name is [1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone
PubChem CID167816783
Molecular FormulaC28H23BrFN9O
Molecular Weight600.46 g/mol
Exact Mass599.12
IUPAC Name[1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone
SMILESCc1nn(-c2nc3ccccc3[nH]2)c2ncc(C(=O)N3CC(F)(c4cn([C@@H](C)c5ccccc5Br)nn4)C3)cc12
InChIInChI=1S/C28H23BrFN9O/c1-16-20-11-18(12-31-25(20)39(35-16)27-32-22-9-5-6-10-23(22)33-27)26(40)37-14-28(30,15-37)24-13-38(36-34-24)17(2)19-7-3-4-8-21(19)29/h3-13,17H,14-15H2,1-2H3,(H,32,33)/t17-/m0/s1
InChIKeyRNTMTQRMZZZRTQ-KRWDZBQOSA-N
XLogP4.89
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone?
The IUPAC name of [1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone (CID 167816783) is [1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone.
What is the SMILES notation for [1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone?
The canonical SMILES for [1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone is Cc1nn(-c2nc3ccccc3[nH]2)c2ncc(C(=O)N3CC(F)(c4cn([C@@H](C)c5ccccc5Br)nn4)C3)cc12.
What is the InChIKey of [1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone?
The InChIKey is RNTMTQRMZZZRTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H23BrFN9O/c1-16-20-11-18(12-31-25(20)39(35-16)27-32-22-9-5-6-10-23(22)33-27)26(40)37-14-28(30,15-37)24-13-38(36-34-24)17(2)19-7-3-4-8-21(19)29/h3-13,17H,14-15H2,1-2H3,(H,32,33)/t17-/m0/s1.
What are the key properties of [1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone?
[1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone has a molecular weight of 600.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-benzimidazol-2-yl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-3-fluoroazetidin-1-yl]methanone is sourced from PubChem (CID 167816783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).