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

C29H27N7OS — CID 138961936

IUPACN-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccsc4)cccc3[nH]2)c1)c1ccccc1
InChIInChI=1S/C29H27N7OS/c37-29(17-5-2-1-3-6-17)32-20-11-19(13-30-14-20)24-12-22-25(15-31-24)35-36-27(22)28-33-23-8-4-7-21(26(23)34-28)18-9-10-38-16-18/h1-11,13-14,16,22,24-25,27,31,35-36H,12,15H2,(H,32,37)(H,33,34)
InChIKeyIDHLUFDEQLXJQO-UHFFFAOYSA-N
MW521.65 g/mol
LogP4.81
Rot. Bonds5

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

N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 138961936) has the molecular formula C29H27N7OS and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID138961936
Molecular FormulaC29H27N7OS
Molecular Weight521.65 g/mol
Exact Mass521.20
IUPAC NameN-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccsc4)cccc3[nH]2)c1)c1ccccc1
InChIInChI=1S/C29H27N7OS/c37-29(17-5-2-1-3-6-17)32-20-11-19(13-30-14-20)24-12-22-25(15-31-24)35-36-27(22)28-33-23-8-4-7-21(26(23)34-28)18-9-10-38-16-18/h1-11,13-14,16,22,24-25,27,31,35-36H,12,15H2,(H,32,37)(H,33,34)
InChIKeyIDHLUFDEQLXJQO-UHFFFAOYSA-N
XLogP4.81
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 138961936) is N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccsc4)cccc3[nH]2)c1)c1ccccc1.
What is the InChIKey of N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is IDHLUFDEQLXJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7OS/c37-29(17-5-2-1-3-6-17)32-20-11-19(13-30-14-20)24-12-22-25(15-31-24)35-36-27(22)28-33-23-8-4-7-21(26(23)34-28)18-9-10-38-16-18/h1-11,13-14,16,22,24-25,27,31,35-36H,12,15H2,(H,32,37)(H,33,34).
What are the key properties of N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 521.65 g/mol, XLogP of 4.81, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 138961936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).