3-methyl-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

C28H33N7OS — CID 138961959

IUPAC3-methyl-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
SMILESCc1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)CC(C)C)c6)CC54)nc23)s1
InChIInChI=1S/C28H33N7OS/c1-15(2)9-25(36)31-18-10-17(12-29-13-18)22-11-20-23(14-30-22)34-35-27(20)28-32-21-6-4-5-19(26(21)33-28)24-8-7-16(3)37-24/h4-8,10,12-13,15,20,22-23,27,30,34-35H,9,11,14H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyGWDTVGSXWLOKQU-UHFFFAOYSA-N
MW515.69 g/mol
LogP4.85
Rot. Bonds6

About 3-methyl-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

3-methyl-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 138961959) has the molecular formula C28H33N7OS and a molecular weight of 515.69 g/mol. Its IUPAC name is 3-methyl-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 Name3-methyl-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 CID138961959
Molecular FormulaC28H33N7OS
Molecular Weight515.69 g/mol
Exact Mass515.25
IUPAC Name3-methyl-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
SMILESCc1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)CC(C)C)c6)CC54)nc23)s1
InChIInChI=1S/C28H33N7OS/c1-15(2)9-25(36)31-18-10-17(12-29-13-18)22-11-20-23(14-30-22)34-35-27(20)28-32-21-6-4-5-19(26(21)33-28)24-8-7-16(3)37-24/h4-8,10,12-13,15,20,22-23,27,30,34-35H,9,11,14H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyGWDTVGSXWLOKQU-UHFFFAOYSA-N
XLogP4.85
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 54.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-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 3-methyl-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 138961959) is 3-methyl-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 3-methyl-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 3-methyl-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 Cc1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)CC(C)C)c6)CC54)nc23)s1.
What is the InChIKey of 3-methyl-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 GWDTVGSXWLOKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7OS/c1-15(2)9-25(36)31-18-10-17(12-29-13-18)22-11-20-23(14-30-22)34-35-27(20)28-32-21-6-4-5-19(26(21)33-28)24-8-7-16(3)37-24/h4-8,10,12-13,15,20,22-23,27,30,34-35H,9,11,14H2,1-3H3,(H,31,36)(H,32,33).
What are the key properties of 3-methyl-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?
3-methyl-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 515.69 g/mol, XLogP of 4.85, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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 138961959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).