N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid)

C21H25ClF9N5O7 — CID 22319568

IUPACN-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CCNCC(=O)Nc1n[nH]c2cc(Cl)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22ClN5O.3C2HF3O2/c1-3-21(4-2)8-7-17-10-14(22)18-15-12-6-5-11(16)9-13(12)19-20-15;3*3-2(4,5)1(6)7/h5-6,9,17H,3-4,7-8,10H2,1-2H3,(H2,18,19,20,22);3*(H,6,7)
InChIKeyOYARCNUVJOHOSL-UHFFFAOYSA-N
MW665.89 g/mol
LogP3.99
Rot. Bonds8

About N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid)

N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 22319568) has the molecular formula C21H25ClF9N5O7 and a molecular weight of 665.89 g/mol. Its IUPAC name is N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID22319568
Molecular FormulaC21H25ClF9N5O7
Molecular Weight665.89 g/mol
Exact Mass665.13
IUPAC NameN-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CCNCC(=O)Nc1n[nH]c2cc(Cl)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22ClN5O.3C2HF3O2/c1-3-21(4-2)8-7-17-10-14(22)18-15-12-6-5-11(16)9-13(12)19-20-15;3*3-2(4,5)1(6)7/h5-6,9,17H,3-4,7-8,10H2,1-2H3,(H2,18,19,20,22);3*(H,6,7)
InChIKeyOYARCNUVJOHOSL-UHFFFAOYSA-N
XLogP3.99
TPSA184.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.89
LogP ≤ 53.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 22319568) is N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid) is CCN(CC)CCNCC(=O)Nc1n[nH]c2cc(Cl)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is OYARCNUVJOHOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O.3C2HF3O2/c1-3-21(4-2)8-7-17-10-14(22)18-15-12-6-5-11(16)9-13(12)19-20-15;3*3-2(4,5)1(6)7/h5-6,9,17H,3-4,7-8,10H2,1-2H3,(H2,18,19,20,22);3*(H,6,7).
What are the key properties of N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid)?
N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 665.89 g/mol, XLogP of 3.99, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1H-indazol-3-yl)-2-[2-(diethylamino)ethylamino]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22319568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).