2-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]propanamide

C27H31N7OS — CID 138961961

IUPAC2-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]propanamide
SMILESCc1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)C(C)C)c6)CC54)nc23)s1
InChIInChI=1S/C27H31N7OS/c1-14(2)27(35)30-17-9-16(11-28-12-17)21-10-19-22(13-29-21)33-34-25(19)26-31-20-6-4-5-18(24(20)32-26)23-8-7-15(3)36-23/h4-9,11-12,14,19,21-22,25,29,33-34H,10,13H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyRXRZRWSRWWAILV-UHFFFAOYSA-N
MW501.66 g/mol
LogP4.46
Rot. Bonds5

About 2-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]propanamide

2-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]propanamide (PubChem CID 138961961) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is 2-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]propanamide.

Molecular Properties

Compound Name2-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]propanamide
PubChem CID138961961
Molecular FormulaC27H31N7OS
Molecular Weight501.66 g/mol
Exact Mass501.23
IUPAC Name2-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]propanamide
SMILESCc1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)C(C)C)c6)CC54)nc23)s1
InChIInChI=1S/C27H31N7OS/c1-14(2)27(35)30-17-9-16(11-28-12-17)21-10-19-22(13-29-21)33-34-25(19)26-31-20-6-4-5-18(24(20)32-26)23-8-7-15(3)36-23/h4-9,11-12,14,19,21-22,25,29,33-34H,10,13H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyRXRZRWSRWWAILV-UHFFFAOYSA-N
XLogP4.46
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-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]propanamide?
The IUPAC name of 2-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]propanamide (CID 138961961) is 2-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]propanamide.
What is the SMILES notation for 2-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]propanamide?
The canonical SMILES for 2-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]propanamide is Cc1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)C(C)C)c6)CC54)nc23)s1.
What is the InChIKey of 2-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]propanamide?
The InChIKey is RXRZRWSRWWAILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7OS/c1-14(2)27(35)30-17-9-16(11-28-12-17)21-10-19-22(13-29-21)33-34-25(19)26-31-20-6-4-5-18(24(20)32-26)23-8-7-15(3)36-23/h4-9,11-12,14,19,21-22,25,29,33-34H,10,13H2,1-3H3,(H,30,35)(H,31,32).
What are the key properties of 2-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]propanamide?
2-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]propanamide has a molecular weight of 501.66 g/mol, XLogP of 4.46, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-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]propanamide is sourced from PubChem (CID 138961961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).