4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile

C23H17BrFN5 — CID 68627468

IUPAC4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccc(F)cc3Br)n[nH]2)c1
InChIInChI=1S/C23H17BrFN5/c1-14-8-15(12-26)2-4-19(14)16-6-7-27-23(9-16)28-13-18-11-22(30-29-18)20-5-3-17(25)10-21(20)24/h2-11H,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyITTSFZOJLVEPCH-UHFFFAOYSA-N
MW462.33 g/mol
LogP5.83
Rot. Bonds5

About 4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile

4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile (PubChem CID 68627468) has the molecular formula C23H17BrFN5 and a molecular weight of 462.33 g/mol. Its IUPAC name is 4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
PubChem CID68627468
Molecular FormulaC23H17BrFN5
Molecular Weight462.33 g/mol
Exact Mass461.07
IUPAC Name4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccc(F)cc3Br)n[nH]2)c1
InChIInChI=1S/C23H17BrFN5/c1-14-8-15(12-26)2-4-19(14)16-6-7-27-23(9-16)28-13-18-11-22(30-29-18)20-5-3-17(25)10-21(20)24/h2-11H,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyITTSFZOJLVEPCH-UHFFFAOYSA-N
XLogP5.83
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.33
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile (CID 68627468) is 4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccc(F)cc3Br)n[nH]2)c1.
What is the InChIKey of 4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The InChIKey is ITTSFZOJLVEPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN5/c1-14-8-15(12-26)2-4-19(14)16-6-7-27-23(9-16)28-13-18-11-22(30-29-18)20-5-3-17(25)10-21(20)24/h2-11H,13H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile has a molecular weight of 462.33 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(2-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile is sourced from PubChem (CID 68627468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).