N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide

C29H33N7O2S — CID 138961965

IUPACN-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)CC(C)C)c6)CC54)nc23)s1
InChIInChI=1S/C29H33N7O2S/c1-15(2)9-26(38)32-18-10-17(12-30-13-18)22-11-20-23(14-31-22)35-36-28(20)29-33-21-6-4-5-19(27(21)34-29)25-8-7-24(39-25)16(3)37/h4-8,10,12-13,15,20,22-23,28,31,35-36H,9,11,14H2,1-3H3,(H,32,38)(H,33,34)
InChIKeySQMQZOKZGGQYFT-UHFFFAOYSA-N
MW543.70 g/mol
LogP4.74
Rot. Bonds7

About N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide

N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide (PubChem CID 138961965) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide
PubChem CID138961965
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC NameN-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)CC(C)C)c6)CC54)nc23)s1
InChIInChI=1S/C29H33N7O2S/c1-15(2)9-26(38)32-18-10-17(12-30-13-18)22-11-20-23(14-31-22)35-36-28(20)29-33-21-6-4-5-19(27(21)34-29)25-8-7-24(39-25)16(3)37/h4-8,10,12-13,15,20,22-23,28,31,35-36H,9,11,14H2,1-3H3,(H,32,38)(H,33,34)
InChIKeySQMQZOKZGGQYFT-UHFFFAOYSA-N
XLogP4.74
TPSA123.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide?
The IUPAC name of N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide (CID 138961965) is N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide.
What is the SMILES notation for N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide?
The canonical SMILES for N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide is CC(=O)c1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)CC(C)C)c6)CC54)nc23)s1.
What is the InChIKey of N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide?
The InChIKey is SQMQZOKZGGQYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-15(2)9-26(38)32-18-10-17(12-30-13-18)22-11-20-23(14-31-22)35-36-28(20)29-33-21-6-4-5-19(27(21)34-29)25-8-7-24(39-25)16(3)37/h4-8,10,12-13,15,20,22-23,28,31,35-36H,9,11,14H2,1-3H3,(H,32,38)(H,33,34).
What are the key properties of N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide?
N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide has a molecular weight of 543.70 g/mol, XLogP of 4.74, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(5-acetylthiophen-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]-3-methylbutanamide is sourced from PubChem (CID 138961965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).