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

C27H31N7OS — CID 138961963

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

N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 138961963) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 138961963
• Molecular Formula: C27H31N7OS
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.23
• IUPAC Name: N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CCCC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(C)s4)cccc3[nH]2)c1
• InChI: InChI=1S/C27H31N7OS/c1-3-5-24(35)30-17-10-16(12-28-13-17)21-11-19-22(14-29-21)33-34-26(19)27-31-20-7-4-6-18(25(20)32-27)23-9-8-15(2)36-23/h4,6-10,12-13,19,21-22,26,29,33-34H,3,5,11,14H2,1-2H3,(H,30,35)(H,31,32)
• InChIKey: FXXWLZLQJIFFQC-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 106.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 138961963) is N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(C)s4)cccc3[nH]2)c1.

What is the InChIKey of N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The InChIKey is FXXWLZLQJIFFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7OS/c1-3-5-24(35)30-17-10-16(12-28-13-17)21-11-19-22(14-29-21)33-34-26(19)27-31-20-7-4-6-18(25(20)32-27)23-9-8-15(2)36-23/h4,6-10,12-13,19,21-22,26,29,33-34H,3,5,11,14H2,1-2H3,(H,30,35)(H,31,32).

What are the key properties of N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 501.66 g/mol, XLogP of 4.60, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 138961963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).