4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol

C33H28F3N5O — CID 166509729

IUPAC4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol
SMILESCN1CCC(c2ccc(-c3ccc4cn(C(c5nc6c(F)cccc6[nH]5)c5cc(F)ccc5O)nc4c3F)cc2)CC1
InChIInChI=1S/C33H28F3N5O/c1-40-15-13-20(14-16-40)19-5-7-21(8-6-19)24-11-9-22-18-41(39-30(22)29(24)36)32(25-17-23(34)10-12-28(25)42)33-37-27-4-2-3-26(35)31(27)38-33/h2-12,17-18,20,32,42H,13-16H2,1H3,(H,37,38)
InChIKeyVOORHWTYCHGVBG-UHFFFAOYSA-N
MW567.62 g/mol
LogP7.15
Rot. Bonds5

About 4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol

4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol (PubChem CID 166509729) has the molecular formula C33H28F3N5O and a molecular weight of 567.62 g/mol. Its IUPAC name is 4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol
PubChem CID166509729
Molecular FormulaC33H28F3N5O
Molecular Weight567.62 g/mol
Exact Mass567.22
IUPAC Name4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol
SMILESCN1CCC(c2ccc(-c3ccc4cn(C(c5nc6c(F)cccc6[nH]5)c5cc(F)ccc5O)nc4c3F)cc2)CC1
InChIInChI=1S/C33H28F3N5O/c1-40-15-13-20(14-16-40)19-5-7-21(8-6-19)24-11-9-22-18-41(39-30(22)29(24)36)32(25-17-23(34)10-12-28(25)42)33-37-27-4-2-3-26(35)31(27)38-33/h2-12,17-18,20,32,42H,13-16H2,1H3,(H,37,38)
InChIKeyVOORHWTYCHGVBG-UHFFFAOYSA-N
XLogP7.15
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol?
The IUPAC name of 4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol (CID 166509729) is 4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol?
The canonical SMILES for 4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol is CN1CCC(c2ccc(-c3ccc4cn(C(c5nc6c(F)cccc6[nH]5)c5cc(F)ccc5O)nc4c3F)cc2)CC1.
What is the InChIKey of 4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol?
The InChIKey is VOORHWTYCHGVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O/c1-40-15-13-20(14-16-40)19-5-7-21(8-6-19)24-11-9-22-18-41(39-30(22)29(24)36)32(25-17-23(34)10-12-28(25)42)33-37-27-4-2-3-26(35)31(27)38-33/h2-12,17-18,20,32,42H,13-16H2,1H3,(H,37,38).
What are the key properties of 4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol?
4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol has a molecular weight of 567.62 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-fluoro-1H-benzimidazol-2-yl)-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]phenol is sourced from PubChem (CID 166509729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).