4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide

C21H28N4O — CID 97346793

IUPAC4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN[C@@H]2CCCc3cn(C4CCCC4)nc32)cc1
InChIInChI=1S/C21H28N4O/c1-22-21(26)16-11-9-15(10-12-16)13-23-19-8-4-5-17-14-25(24-20(17)19)18-6-2-3-7-18/h9-12,14,18-19,23H,2-8,13H2,1H3,(H,22,26)/t19-/m1/s1
InChIKeyNFTNJXSQGLOMMV-LJQANCHMSA-N
MW352.48 g/mol
LogP3.53
Rot. Bonds5

About 4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide

4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide (PubChem CID 97346793) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide
PubChem CID97346793
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN[C@@H]2CCCc3cn(C4CCCC4)nc32)cc1
InChIInChI=1S/C21H28N4O/c1-22-21(26)16-11-9-15(10-12-16)13-23-19-8-4-5-17-14-25(24-20(17)19)18-6-2-3-7-18/h9-12,14,18-19,23H,2-8,13H2,1H3,(H,22,26)/t19-/m1/s1
InChIKeyNFTNJXSQGLOMMV-LJQANCHMSA-N
XLogP3.53
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide (CID 97346793) is 4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN[C@@H]2CCCc3cn(C4CCCC4)nc32)cc1.
What is the InChIKey of 4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide?
The InChIKey is NFTNJXSQGLOMMV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28N4O/c1-22-21(26)16-11-9-15(10-12-16)13-23-19-8-4-5-17-14-25(24-20(17)19)18-6-2-3-7-18/h9-12,14,18-19,23H,2-8,13H2,1H3,(H,22,26)/t19-/m1/s1.
What are the key properties of 4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide?
4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide has a molecular weight of 352.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(7R)-2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 97346793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).