[2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone

C29H21F2N5O4 — CID 134424925

IUPAC[2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc2c(C(=O)N3CCOCC3)cccc2[nH]1)c1c[nH]n2c1nc1cc(Oc3cccc(F)c3F)ccc12
InChIInChI=1S/C29H21F2N5O4/c30-20-4-2-6-25(26(20)31)40-16-7-8-24-22(13-16)34-28-19(15-32-36(24)28)27(37)23-14-18-17(3-1-5-21(18)33-23)29(38)35-9-11-39-12-10-35/h1-8,13-15,32-33H,9-12H2
InChIKeyFTZPUERRFQHJHN-UHFFFAOYSA-N
MW541.51 g/mol
LogP5.07
Rot. Bonds5

About [2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone

[2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone (PubChem CID 134424925) has the molecular formula C29H21F2N5O4 and a molecular weight of 541.51 g/mol. Its IUPAC name is [2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone
PubChem CID134424925
Molecular FormulaC29H21F2N5O4
Molecular Weight541.51 g/mol
Exact Mass541.16
IUPAC Name[2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc2c(C(=O)N3CCOCC3)cccc2[nH]1)c1c[nH]n2c1nc1cc(Oc3cccc(F)c3F)ccc12
InChIInChI=1S/C29H21F2N5O4/c30-20-4-2-6-25(26(20)31)40-16-7-8-24-22(13-16)34-28-19(15-32-36(24)28)27(37)23-14-18-17(3-1-5-21(18)33-23)29(38)35-9-11-39-12-10-35/h1-8,13-15,32-33H,9-12H2
InChIKeyFTZPUERRFQHJHN-UHFFFAOYSA-N
XLogP5.07
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone (CID 134424925) is [2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone is O=C(c1cc2c(C(=O)N3CCOCC3)cccc2[nH]1)c1c[nH]n2c1nc1cc(Oc3cccc(F)c3F)ccc12.
What is the InChIKey of [2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone?
The InChIKey is FTZPUERRFQHJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N5O4/c30-20-4-2-6-25(26(20)31)40-16-7-8-24-22(13-16)34-28-19(15-32-36(24)28)27(37)23-14-18-17(3-1-5-21(18)33-23)29(38)35-9-11-39-12-10-35/h1-8,13-15,32-33H,9-12H2.
What are the key properties of [2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone?
[2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 541.51 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazole-3-carbonyl]-1H-indol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134424925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).