N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide

C22H23N7O — CID 121378206

IUPACN-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide
SMILESCNC(=O)c1cccc(-c2n[nH]c3ccc(-c4n[nH]c(CN5CCCC5)n4)cc23)c1
InChIInChI=1S/C22H23N7O/c1-23-22(30)16-6-4-5-14(11-16)20-17-12-15(7-8-18(17)25-27-20)21-24-19(26-28-21)13-29-9-2-3-10-29/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,23,30)(H,25,27)(H,24,26,28)
InChIKeyZLPODSRIHIDBCN-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.97
Rot. Bonds5

About N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide

N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide (PubChem CID 121378206) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide
PubChem CID121378206
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC NameN-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide
SMILESCNC(=O)c1cccc(-c2n[nH]c3ccc(-c4n[nH]c(CN5CCCC5)n4)cc23)c1
InChIInChI=1S/C22H23N7O/c1-23-22(30)16-6-4-5-14(11-16)20-17-12-15(7-8-18(17)25-27-20)21-24-19(26-28-21)13-29-9-2-3-10-29/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,23,30)(H,25,27)(H,24,26,28)
InChIKeyZLPODSRIHIDBCN-UHFFFAOYSA-N
XLogP2.97
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
The IUPAC name of N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide (CID 121378206) is N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide.
What is the SMILES notation for N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
The canonical SMILES for N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide is CNC(=O)c1cccc(-c2n[nH]c3ccc(-c4n[nH]c(CN5CCCC5)n4)cc23)c1.
What is the InChIKey of N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
The InChIKey is ZLPODSRIHIDBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-23-22(30)16-6-4-5-14(11-16)20-17-12-15(7-8-18(17)25-27-20)21-24-19(26-28-21)13-29-9-2-3-10-29/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,23,30)(H,25,27)(H,24,26,28).
What are the key properties of N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide has a molecular weight of 401.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 121378206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).