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

C27H25N7O — CID 20789093

IUPACN-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C27H25N7O/c35-27(30-22-11-12-34(16-22)15-18-5-2-1-3-6-18)21-8-4-7-19(13-21)25-23-14-20(26-28-17-29-33-26)9-10-24(23)31-32-25/h1-10,13-14,17,22H,11-12,15-16H2,(H,30,35)(H,31,32)(H,28,29,33)
InChIKeyRQSNBTLCFQVWGQ-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.02
Rot. Bonds6

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

N-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide (PubChem CID 20789093) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
PubChem CID20789093
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C27H25N7O/c35-27(30-22-11-12-34(16-22)15-18-5-2-1-3-6-18)21-8-4-7-19(13-21)25-23-14-20(26-28-17-29-33-26)9-10-24(23)31-32-25/h1-10,13-14,17,22H,11-12,15-16H2,(H,30,35)(H,31,32)(H,28,29,33)
InChIKeyRQSNBTLCFQVWGQ-UHFFFAOYSA-N
XLogP4.02
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide (CID 20789093) is N-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide is O=C(NC1CCN(Cc2ccccc2)C1)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
The InChIKey is RQSNBTLCFQVWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c35-27(30-22-11-12-34(16-22)15-18-5-2-1-3-6-18)21-8-4-7-19(13-21)25-23-14-20(26-28-17-29-33-26)9-10-24(23)31-32-25/h1-10,13-14,17,22H,11-12,15-16H2,(H,30,35)(H,31,32)(H,28,29,33).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
N-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide has a molecular weight of 463.55 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 20789093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).