[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone

C29H23F2N5O3 — CID 134424881

IUPAC[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone
SMILESO=C(c1cc2c(CN3CCOCC3)cccc2[nH]1)c1c[nH]n2c1nc1cc(Oc3cccc(F)c3F)ccc12
InChIInChI=1S/C29H23F2N5O3/c30-21-4-2-6-26(27(21)31)39-18-7-8-25-23(13-18)34-29-20(15-32-36(25)29)28(37)24-14-19-17(3-1-5-22(19)33-24)16-35-9-11-38-12-10-35/h1-8,13-15,32-33H,9-12,16H2
InChIKeyBGEIWIHFYADEBK-UHFFFAOYSA-N
MW527.53 g/mol
LogP5.43
Rot. Bonds6

About [6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone

[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone (PubChem CID 134424881) has the molecular formula C29H23F2N5O3 and a molecular weight of 527.53 g/mol. Its IUPAC name is [6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone
PubChem CID134424881
Molecular FormulaC29H23F2N5O3
Molecular Weight527.53 g/mol
Exact Mass527.18
IUPAC Name[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone
SMILESO=C(c1cc2c(CN3CCOCC3)cccc2[nH]1)c1c[nH]n2c1nc1cc(Oc3cccc(F)c3F)ccc12
InChIInChI=1S/C29H23F2N5O3/c30-21-4-2-6-26(27(21)31)39-18-7-8-25-23(13-18)34-29-20(15-32-36(25)29)28(37)24-14-19-17(3-1-5-22(19)33-24)16-35-9-11-38-12-10-35/h1-8,13-15,32-33H,9-12,16H2
InChIKeyBGEIWIHFYADEBK-UHFFFAOYSA-N
XLogP5.43
TPSA87.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.53
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone?
The IUPAC name of [6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone (CID 134424881) is [6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone.
What is the SMILES notation for [6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone?
The canonical SMILES for [6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone is O=C(c1cc2c(CN3CCOCC3)cccc2[nH]1)c1c[nH]n2c1nc1cc(Oc3cccc(F)c3F)ccc12.
What is the InChIKey of [6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone?
The InChIKey is BGEIWIHFYADEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N5O3/c30-21-4-2-6-26(27(21)31)39-18-7-8-25-23(13-18)34-29-20(15-32-36(25)29)28(37)24-14-19-17(3-1-5-22(19)33-24)16-35-9-11-38-12-10-35/h1-8,13-15,32-33H,9-12,16H2.
What are the key properties of [6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone?
[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone has a molecular weight of 527.53 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone is sourced from PubChem (CID 134424881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).