2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide

C32H36FN7O — CID 138961995

IUPAC2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1
InChIInChI=1S/C32H36FN7O/c33-22-9-4-8-20(13-22)24-10-5-11-26-30(24)38-32(37-26)31-25-15-27(35-18-28(25)39-40-31)21-14-23(17-34-16-21)36-29(41)12-19-6-2-1-3-7-19/h4-5,8-11,13-14,16-17,19,25,27-28,31,35,39-40H,1-3,6-7,12,15,18H2,(H,36,41)(H,37,38)
InChIKeyGQJQYZPNGGQVFE-UHFFFAOYSA-N
MW553.69 g/mol
LogP5.54
Rot. Bonds6

About 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide

2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 138961995) has the molecular formula C32H36FN7O and a molecular weight of 553.69 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
PubChem CID138961995
Molecular FormulaC32H36FN7O
Molecular Weight553.69 g/mol
Exact Mass553.30
IUPAC Name2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1
InChIInChI=1S/C32H36FN7O/c33-22-9-4-8-20(13-22)24-10-5-11-26-30(24)38-32(37-26)31-25-15-27(35-18-28(25)39-40-31)21-14-23(17-34-16-21)36-29(41)12-19-6-2-1-3-7-19/h4-5,8-11,13-14,16-17,19,25,27-28,31,35,39-40H,1-3,6-7,12,15,18H2,(H,36,41)(H,37,38)
InChIKeyGQJQYZPNGGQVFE-UHFFFAOYSA-N
XLogP5.54
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 55.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide (CID 138961995) is 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide is O=C(CC1CCCCC1)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?
The InChIKey is GQJQYZPNGGQVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O/c33-22-9-4-8-20(13-22)24-10-5-11-26-30(24)38-32(37-26)31-25-15-27(35-18-28(25)39-40-31)21-14-23(17-34-16-21)36-29(41)12-19-6-2-1-3-7-19/h4-5,8-11,13-14,16-17,19,25,27-28,31,35,39-40H,1-3,6-7,12,15,18H2,(H,36,41)(H,37,38).
What are the key properties of 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?
2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 553.69 g/mol, XLogP of 5.54, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 138961995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).