[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone

C24H17F2N5O2 — CID 118138229

IUPAC[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2nc3ccccc3[nH]2)c1N
InChIInChI=1S/C24H17F2N5O2/c1-13-11-14(33-20-8-4-5-16(25)21(20)26)9-10-19(13)31-23(27)15(12-28-31)22(32)24-29-17-6-2-3-7-18(17)30-24/h2-12H,27H2,1H3,(H,29,30)
InChIKeyVLKGUDZPUCJLSH-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.94
Rot. Bonds5

About [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone

[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone (PubChem CID 118138229) has the molecular formula C24H17F2N5O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone
PubChem CID118138229
Molecular FormulaC24H17F2N5O2
Molecular Weight445.43 g/mol
Exact Mass445.14
IUPAC Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2nc3ccccc3[nH]2)c1N
InChIInChI=1S/C24H17F2N5O2/c1-13-11-14(33-20-8-4-5-16(25)21(20)26)9-10-19(13)31-23(27)15(12-28-31)22(32)24-29-17-6-2-3-7-18(17)30-24/h2-12H,27H2,1H3,(H,29,30)
InChIKeyVLKGUDZPUCJLSH-UHFFFAOYSA-N
XLogP4.94
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone?
The IUPAC name of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone (CID 118138229) is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone?
The canonical SMILES for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone is Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2nc3ccccc3[nH]2)c1N.
What is the InChIKey of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone?
The InChIKey is VLKGUDZPUCJLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O2/c1-13-11-14(33-20-8-4-5-16(25)21(20)26)9-10-19(13)31-23(27)15(12-28-31)22(32)24-29-17-6-2-3-7-18(17)30-24/h2-12H,27H2,1H3,(H,29,30).
What are the key properties of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone?
[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone has a molecular weight of 445.43 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 118138229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).