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

C23H17BrFN5 — CID 68627463

IUPAC4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(N(C)c2cc(-c3ccc(F)cc3Br)[nH]n2)c1
InChIInChI=1S/C23H17BrFN5/c1-14-9-15(13-26)3-5-18(14)16-7-8-27-22(10-16)30(2)23-12-21(28-29-23)19-6-4-17(25)11-20(19)24/h3-12H,1-2H3,(H,28,29)
InChIKeyOSSRXCYFFAUFAK-UHFFFAOYSA-N
MW462.33 g/mol
LogP5.99
Rot. Bonds4

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

4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile (PubChem CID 68627463) has the molecular formula C23H17BrFN5 and a molecular weight of 462.33 g/mol. Its IUPAC name is 4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile
PubChem CID68627463
Molecular FormulaC23H17BrFN5
Molecular Weight462.33 g/mol
Exact Mass461.07
IUPAC Name4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(N(C)c2cc(-c3ccc(F)cc3Br)[nH]n2)c1
InChIInChI=1S/C23H17BrFN5/c1-14-9-15(13-26)3-5-18(14)16-7-8-27-22(10-16)30(2)23-12-21(28-29-23)19-6-4-17(25)11-20(19)24/h3-12H,1-2H3,(H,28,29)
InChIKeyOSSRXCYFFAUFAK-UHFFFAOYSA-N
XLogP5.99
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.33
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile (CID 68627463) is 4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccnc(N(C)c2cc(-c3ccc(F)cc3Br)[nH]n2)c1.
What is the InChIKey of 4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The InChIKey is OSSRXCYFFAUFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN5/c1-14-9-15(13-26)3-5-18(14)16-7-8-27-22(10-16)30(2)23-12-21(28-29-23)19-6-4-17(25)11-20(19)24/h3-12H,1-2H3,(H,28,29).
What are the key properties of 4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile?
4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile has a molecular weight of 462.33 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-methylamino]-4-pyridinyl]-3-methylbenzonitrile is sourced from PubChem (CID 68627463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).