2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid

C21H20F3N5O4 — CID 171927230

IUPAC2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc2cn(-c3ccc(NC(=O)CC4CNC4)cc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N5O2.C2HF3O2/c20-19(26)16-3-1-2-13-11-24(23-18(13)16)15-6-4-14(5-7-15)22-17(25)8-12-9-21-10-12;3-2(4,5)1(6)7/h1-7,11-12,21H,8-10H2,(H2,20,26)(H,22,25);(H,6,7)
InChIKeyVUUIDRMTRVEEHP-UHFFFAOYSA-N
MW463.42 g/mol
LogP2.31
Rot. Bonds5

About 2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid

2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171927230) has the molecular formula C21H20F3N5O4 and a molecular weight of 463.42 g/mol. Its IUPAC name is 2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171927230
Molecular FormulaC21H20F3N5O4
Molecular Weight463.42 g/mol
Exact Mass463.15
IUPAC Name2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc2cn(-c3ccc(NC(=O)CC4CNC4)cc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N5O2.C2HF3O2/c20-19(26)16-3-1-2-13-11-24(23-18(13)16)15-6-4-14(5-7-15)22-17(25)8-12-9-21-10-12;3-2(4,5)1(6)7/h1-7,11-12,21H,8-10H2,(H2,20,26)(H,22,25);(H,6,7)
InChIKeyVUUIDRMTRVEEHP-UHFFFAOYSA-N
XLogP2.31
TPSA139.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 171927230) is 2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc2cn(-c3ccc(NC(=O)CC4CNC4)cc3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VUUIDRMTRVEEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.C2HF3O2/c20-19(26)16-3-1-2-13-11-24(23-18(13)16)15-6-4-14(5-7-15)22-17(25)8-12-9-21-10-12;3-2(4,5)1(6)7/h1-7,11-12,21H,8-10H2,(H2,20,26)(H,22,25);(H,6,7).
What are the key properties of 2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 463.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).