[4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol

C34H28N6O2 — CID 136145360

IUPAC[4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol
SMILESCC1=C(C=NC=C1C2=CC3=C(C=C2)N(N=C3C4=NC5=CC=CC=C5N4)CC6=CC=C(C=C6)OC)C7=CC(=NC=C7)CO
InChIInChI=1S/C34H28N6O2/c1-21-28(17-35-18-29(21)24-13-14-36-25(15-24)20-41)23-9-12-32-27(16-23)33(34-37-30-5-3-4-6-31(30)38-34)39-40(32)19-22-7-10-26(42-2)11-8-22/h3-18,41H,19-20H2,1-2H3,(H,37,38)
InChIKeySWPGQRPRIMKQRE-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.00
Rot. Bonds7

About [4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol

[4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol (PubChem CID 136145360) has the molecular formula C34H28N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is [4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol
PubChem CID136145360
Molecular FormulaC34H28N6O2
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name[4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol
SMILESCC1=C(C=NC=C1C2=CC3=C(C=C2)N(N=C3C4=NC5=CC=CC=C5N4)CC6=CC=C(C=C6)OC)C7=CC(=NC=C7)CO
InChIInChI=1S/C34H28N6O2/c1-21-28(17-35-18-29(21)24-13-14-36-25(15-24)20-41)23-9-12-32-27(16-23)33(34-37-30-5-3-4-6-31(30)38-34)39-40(32)19-22-7-10-26(42-2)11-8-22/h3-18,41H,19-20H2,1-2H3,(H,37,38)
InChIKeySWPGQRPRIMKQRE-UHFFFAOYSA-N
XLogP5.00
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity871

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol?
The IUPAC name of [4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol (CID 136145360) is [4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol.
What is the SMILES notation for [4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol?
The canonical SMILES for [4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol is CC1=C(C=NC=C1C2=CC3=C(C=C2)N(N=C3C4=NC5=CC=CC=C5N4)CC6=CC=C(C=C6)OC)C7=CC(=NC=C7)CO.
What is the InChIKey of [4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol?
The InChIKey is SWPGQRPRIMKQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O2/c1-21-28(17-35-18-29(21)24-13-14-36-25(15-24)20-41)23-9-12-32-27(16-23)33(34-37-30-5-3-4-6-31(30)38-34)39-40(32)19-22-7-10-26(42-2)11-8-22/h3-18,41H,19-20H2,1-2H3,(H,37,38).
What are the key properties of [4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol?
[4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol has a molecular weight of 552.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol is sourced from PubChem (CID 136145360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).