[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone

C22H17FN6O — CID 50939357

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc(-c5cccc(F)c5)c[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C22H17FN6O/c1-12-27-18-6-5-16(9-19(18)28-12)29-22(24)17(11-26-29)21(30)20-8-14(10-25-20)13-3-2-4-15(23)7-13/h2-11,25H,24H2,1H3,(H,27,28)
InChIKeyNEZWQSDNUYDARK-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.00
Rot. Bonds4

About [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone (PubChem CID 50939357) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone
PubChem CID50939357
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc(-c5cccc(F)c5)c[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C22H17FN6O/c1-12-27-18-6-5-16(9-19(18)28-12)29-22(24)17(11-26-29)21(30)20-8-14(10-25-20)13-3-2-4-15(23)7-13/h2-11,25H,24H2,1H3,(H,27,28)
InChIKeyNEZWQSDNUYDARK-UHFFFAOYSA-N
XLogP4.00
TPSA105.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone (CID 50939357) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone is Cc1nc2ccc(-n3ncc(C(=O)c4cc(-c5cccc(F)c5)c[nH]4)c3N)cc2[nH]1.
What is the InChIKey of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone?
The InChIKey is NEZWQSDNUYDARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O/c1-12-27-18-6-5-16(9-19(18)28-12)29-22(24)17(11-26-29)21(30)20-8-14(10-25-20)13-3-2-4-15(23)7-13/h2-11,25H,24H2,1H3,(H,27,28).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone has a molecular weight of 400.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(3-fluorophenyl)-1H-pyrrol-2-yl]methanone is sourced from PubChem (CID 50939357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).