N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide

C22H23N5O2 — CID 142320809

IUPACN-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide
SMILESC=CC(=O)N1CC(Nc2cc(-c3c(C)ccc4[nH]ncc34)ccc2C(=O)NC)C1
InChIInChI=1S/C22H23N5O2/c1-4-20(28)27-11-15(12-27)25-19-9-14(6-7-16(19)22(29)23-3)21-13(2)5-8-18-17(21)10-24-26-18/h4-10,15,25H,1,11-12H2,2-3H3,(H,23,29)(H,24,26)
InChIKeyRUEBFFKXSLLFTL-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.71
Rot. Bonds5

About N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide

N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide (PubChem CID 142320809) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide.

Molecular Properties

Compound NameN-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide
PubChem CID142320809
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide
SMILESC=CC(=O)N1CC(Nc2cc(-c3c(C)ccc4[nH]ncc34)ccc2C(=O)NC)C1
InChIInChI=1S/C22H23N5O2/c1-4-20(28)27-11-15(12-27)25-19-9-14(6-7-16(19)22(29)23-3)21-13(2)5-8-18-17(21)10-24-26-18/h4-10,15,25H,1,11-12H2,2-3H3,(H,23,29)(H,24,26)
InChIKeyRUEBFFKXSLLFTL-UHFFFAOYSA-N
XLogP2.71
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide?
The IUPAC name of N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide (CID 142320809) is N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide.
What is the SMILES notation for N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide?
The canonical SMILES for N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide is C=CC(=O)N1CC(Nc2cc(-c3c(C)ccc4[nH]ncc34)ccc2C(=O)NC)C1.
What is the InChIKey of N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide?
The InChIKey is RUEBFFKXSLLFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-4-20(28)27-11-15(12-27)25-19-9-14(6-7-16(19)22(29)23-3)21-13(2)5-8-18-17(21)10-24-26-18/h4-10,15,25H,1,11-12H2,2-3H3,(H,23,29)(H,24,26).
What are the key properties of N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide?
N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide has a molecular weight of 389.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide is sourced from PubChem (CID 142320809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).