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]cyclobutanecarboxamide

C29H30FN7O — CID 138961893

IUPACN-[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]cyclobutanecarboxamide
SMILESO=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1)C1CCC1
InChIInChI=1S/C29H30FN7O/c30-19-7-2-6-17(10-19)21-8-3-9-23-26(21)35-28(34-23)27-22-12-24(32-15-25(22)36-37-27)18-11-20(14-31-13-18)33-29(38)16-4-1-5-16/h2-3,6-11,13-14,16,22,24-25,27,32,36-37H,1,4-5,12,15H2,(H,33,38)(H,34,35)
InChIKeyVLBYDWFWVANWNV-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.37
Rot. Bonds5

About 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]cyclobutanecarboxamide

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]cyclobutanecarboxamide (PubChem CID 138961893) has the molecular formula C29H30FN7O and a molecular weight of 511.61 g/mol. Its IUPAC name is 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]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[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]cyclobutanecarboxamide
PubChem CID138961893
Molecular FormulaC29H30FN7O
Molecular Weight511.61 g/mol
Exact Mass511.25
IUPAC NameN-[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]cyclobutanecarboxamide
SMILESO=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1)C1CCC1
InChIInChI=1S/C29H30FN7O/c30-19-7-2-6-17(10-19)21-8-3-9-23-26(21)35-28(34-23)27-22-12-24(32-15-25(22)36-37-27)18-11-20(14-31-13-18)33-29(38)16-4-1-5-16/h2-3,6-11,13-14,16,22,24-25,27,32,36-37H,1,4-5,12,15H2,(H,33,38)(H,34,35)
InChIKeyVLBYDWFWVANWNV-UHFFFAOYSA-N
XLogP4.37
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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]cyclobutanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]cyclobutanecarboxamide?
The IUPAC name of 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]cyclobutanecarboxamide (CID 138961893) is 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]cyclobutanecarboxamide.
What is the SMILES notation for 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]cyclobutanecarboxamide?
The canonical SMILES for 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]cyclobutanecarboxamide is O=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1)C1CCC1.
What is the InChIKey of 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]cyclobutanecarboxamide?
The InChIKey is VLBYDWFWVANWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O/c30-19-7-2-6-17(10-19)21-8-3-9-23-26(21)35-28(34-23)27-22-12-24(32-15-25(22)36-37-27)18-11-20(14-31-13-18)33-29(38)16-4-1-5-16/h2-3,6-11,13-14,16,22,24-25,27,32,36-37H,1,4-5,12,15H2,(H,33,38)(H,34,35).
What are the key properties of 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]cyclobutanecarboxamide?
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]cyclobutanecarboxamide has a molecular weight of 511.61 g/mol, XLogP of 4.37, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]cyclobutanecarboxamide is sourced from PubChem (CID 138961893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).