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

C33H30FN7O2 — CID 136946136

IUPAC2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C33H30FN7O2/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/h5,8-9,11-19H,2-4,6-7,10H2,1H3,(H,37,42)(H,38,39)(H,40,41)
InChIKeyIISSSOPTJPZHKB-UHFFFAOYSA-N
MW575.65 g/mol
LogP7.29
Rot. Bonds7

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

2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 136946136) has the molecular formula C33H30FN7O2 and a molecular weight of 575.65 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
PubChem CID136946136
Molecular FormulaC33H30FN7O2
Molecular Weight575.65 g/mol
Exact Mass575.24
IUPAC Name2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C33H30FN7O2/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/h5,8-9,11-19H,2-4,6-7,10H2,1H3,(H,37,42)(H,38,39)(H,40,41)
InChIKeyIISSSOPTJPZHKB-UHFFFAOYSA-N
XLogP7.29
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide (CID 136946136) is 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?
The InChIKey is IISSSOPTJPZHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O2/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/h5,8-9,11-19H,2-4,6-7,10H2,1H3,(H,37,42)(H,38,39)(H,40,41).
What are the key properties of 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?
2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 575.65 g/mol, XLogP of 7.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 136946136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).