N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

C33H24FN7O2 — CID 136946133

IUPACN-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C33H24FN7O2/c1-43-24-13-20(11-22(34)14-24)25-8-5-9-27-31(25)39-33(38-27)32-26-15-28(36-18-29(26)40-41-32)21-12-23(17-35-16-21)37-30(42)10-19-6-3-2-4-7-19/h2-9,11-18H,10H2,1H3,(H,37,42)(H,38,39)(H,40,41)
InChIKeyNPEVZPHEIGYRBG-UHFFFAOYSA-N
MW569.60 g/mol
LogP6.56
Rot. Bonds7

About N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 136946133) has the molecular formula C33H24FN7O2 and a molecular weight of 569.60 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
PubChem CID136946133
Molecular FormulaC33H24FN7O2
Molecular Weight569.60 g/mol
Exact Mass569.20
IUPAC NameN-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C33H24FN7O2/c1-43-24-13-20(11-22(34)14-24)25-8-5-9-27-31(25)39-33(38-27)32-26-15-28(36-18-29(26)40-41-32)21-12-23(17-35-16-21)37-30(42)10-19-6-3-2-4-7-19/h2-9,11-18H,10H2,1H3,(H,37,42)(H,38,39)(H,40,41)
InChIKeyNPEVZPHEIGYRBG-UHFFFAOYSA-N
XLogP6.56
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The IUPAC name of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 136946133) is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)nc23)c1.
What is the InChIKey of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The InChIKey is NPEVZPHEIGYRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24FN7O2/c1-43-24-13-20(11-22(34)14-24)25-8-5-9-27-31(25)39-33(38-27)32-26-15-28(36-18-29(26)40-41-32)21-12-23(17-35-16-21)37-30(42)10-19-6-3-2-4-7-19/h2-9,11-18H,10H2,1H3,(H,37,42)(H,38,39)(H,40,41).
What are the key properties of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 569.60 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 136946133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).