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]-2-phenylacetamide

C32H31N7O2S — CID 138961967

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]-2-phenylacetamide
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)Cc7ccccc7)c6)CC54)nc23)s1
InChIInChI=1S/C32H31N7O2S/c1-18(40)27-10-11-28(42-27)22-8-5-9-24-30(22)37-32(36-24)31-23-14-25(34-17-26(23)38-39-31)20-13-21(16-33-15-20)35-29(41)12-19-6-3-2-4-7-19/h2-11,13,15-16,23,25-26,31,34,38-39H,12,14,17H2,1H3,(H,35,41)(H,36,37)
InChIKeySGNTVASGRSWYFC-UHFFFAOYSA-N
MW577.71 g/mol
LogP4.94
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]-2-phenylacetamide

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]-2-phenylacetamide (PubChem CID 138961967) has the molecular formula C32H31N7O2S and a molecular weight of 577.71 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]-2-phenylacetamide.

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]-2-phenylacetamide
PubChem CID138961967
Molecular FormulaC32H31N7O2S
Molecular Weight577.71 g/mol
Exact Mass577.23
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]-2-phenylacetamide
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)Cc7ccccc7)c6)CC54)nc23)s1
InChIInChI=1S/C32H31N7O2S/c1-18(40)27-10-11-28(42-27)22-8-5-9-24-30(22)37-32(36-24)31-23-14-25(34-17-26(23)38-39-31)20-13-21(16-33-15-20)35-29(41)12-19-6-3-2-4-7-19/h2-11,13,15-16,23,25-26,31,34,38-39H,12,14,17H2,1H3,(H,35,41)(H,36,37)
InChIKeySGNTVASGRSWYFC-UHFFFAOYSA-N
XLogP4.94
TPSA123.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 54.94
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]-2-phenylacetamide 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]-2-phenylacetamide?
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]-2-phenylacetamide (CID 138961967) 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]-2-phenylacetamide.
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]-2-phenylacetamide?
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]-2-phenylacetamide is CC(=O)c1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)Cc7ccccc7)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]-2-phenylacetamide?
The InChIKey is SGNTVASGRSWYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O2S/c1-18(40)27-10-11-28(42-27)22-8-5-9-24-30(22)37-32(36-24)31-23-14-25(34-17-26(23)38-39-31)20-13-21(16-33-15-20)35-29(41)12-19-6-3-2-4-7-19/h2-11,13,15-16,23,25-26,31,34,38-39H,12,14,17H2,1H3,(H,35,41)(H,36,37).
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]-2-phenylacetamide?
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]-2-phenylacetamide has a molecular weight of 577.71 g/mol, XLogP of 4.94, 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]-2-phenylacetamide is sourced from PubChem (CID 138961967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).