3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

C30H30Cl2F3N5O5 — CID 117075643

IUPAC3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1c(C(=O)NCCCN2CCOCC2)cccc1-n1ncc2cc(Nc3c(Cl)cccc3Cl)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29Cl2N5O3.C2HF3O2/c1-37-27-21(28(36)31-11-4-12-34-13-15-38-16-14-34)5-2-8-25(27)35-24-10-9-20(17-19(24)18-32-35)33-26-22(29)6-3-7-23(26)30;3-2(4,5)1(6)7/h2-3,5-10,17-18,33H,4,11-16H2,1H3,(H,31,36);(H,6,7)
InChIKeyAFCROPNASJKEAL-UHFFFAOYSA-N
MW668.50 g/mol
LogP6.17
Rot. Bonds9

About 3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117075643) has the molecular formula C30H30Cl2F3N5O5 and a molecular weight of 668.50 g/mol. Its IUPAC name is 3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID117075643
Molecular FormulaC30H30Cl2F3N5O5
Molecular Weight668.50 g/mol
Exact Mass667.16
IUPAC Name3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1c(C(=O)NCCCN2CCOCC2)cccc1-n1ncc2cc(Nc3c(Cl)cccc3Cl)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29Cl2N5O3.C2HF3O2/c1-37-27-21(28(36)31-11-4-12-34-13-15-38-16-14-34)5-2-8-25(27)35-24-10-9-20(17-19(24)18-32-35)33-26-22(29)6-3-7-23(26)30;3-2(4,5)1(6)7/h2-3,5-10,17-18,33H,4,11-16H2,1H3,(H,31,36);(H,6,7)
InChIKeyAFCROPNASJKEAL-UHFFFAOYSA-N
XLogP6.17
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.50
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2-chloroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 71602771
4-[5-(2,6-dichloroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 71602865
6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075645
2-(4-methoxyanilino)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 24793582
3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 117076338
3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 17462757
3-[5-(3-methylanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 117075307
2-[5-(3-chloroanilino)indazol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 117075528
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809
4-chloro-7-methoxy-N-(3-morpholin-4-ylpropyl)quinoline-6-carboxamide
CID 22988091
N-(3-morpholin-4-ylpropyl)-5-phenyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44602326
2-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 799090

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (CID 117075643) is 3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is COc1c(C(=O)NCCCN2CCOCC2)cccc1-n1ncc2cc(Nc3c(Cl)cccc3Cl)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is AFCROPNASJKEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3.C2HF3O2/c1-37-27-21(28(36)31-11-4-12-34-13-15-38-16-14-34)5-2-8-25(27)35-24-10-9-20(17-19(24)18-32-35)33-26-22(29)6-3-7-23(26)30;3-2(4,5)1(6)7/h2-3,5-10,17-18,33H,4,11-16H2,1H3,(H,31,36);(H,6,7).
What are the key properties of 3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 668.50 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dichloroanilino)indazol-1-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).