1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde

C53H57Cl2F5N12O9 — CID 158969546

IUPAC1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)NC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(N)C2)c2ccccc12.O=CC(F)(F)F
InChIInChI=1S/C28H32ClFN6O5.C23H24ClFN6O3.C2HF3O/c1-28(2,3)41-27(40)33-17-11-18(12-17)35(14-22(37)32-13-16-7-6-9-20(29)24(16)30)23(38)15-36-21-10-5-4-8-19(21)25(34-36)26(31)39;24-17-6-3-4-13(21(17)25)10-28-19(32)11-30(15-8-14(26)9-15)20(33)12-31-18-7-2-1-5-16(18)22(29-31)23(27)34;3-2(4,5)1-6/h4-10,17-18H,11-15H2,1-3H3,(H2,31,39)(H,32,37)(H,33,40);1-7,14-15H,8-12,26H2,(H2,27,34)(H,28,32);1H
InChIKeyJNPZLZICOUTSLD-UHFFFAOYSA-N
MW1172.01 g/mol
LogP5.44
Rot. Bonds17

About 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde

1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 158969546) has the molecular formula C53H57Cl2F5N12O9 and a molecular weight of 1172.01 g/mol. Its IUPAC name is 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde
PubChem CID158969546
Molecular FormulaC53H57Cl2F5N12O9
Molecular Weight1172.01 g/mol
Exact Mass1170.37
IUPAC Name1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)NC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(N)C2)c2ccccc12.O=CC(F)(F)F
InChIInChI=1S/C28H32ClFN6O5.C23H24ClFN6O3.C2HF3O/c1-28(2,3)41-27(40)33-17-11-18(12-17)35(14-22(37)32-13-16-7-6-9-20(29)24(16)30)23(38)15-36-21-10-5-4-8-19(21)25(34-36)26(31)39;24-17-6-3-4-13(21(17)25)10-28-19(32)11-30(15-8-14(26)9-15)20(33)12-31-18-7-2-1-5-16(18)22(29-31)23(27)34;3-2(4,5)1-6/h4-10,17-18H,11-15H2,1-3H3,(H2,31,39)(H,32,37)(H,33,40);1-7,14-15H,8-12,26H2,(H2,27,34)(H,28,32);1H
InChIKeyJNPZLZICOUTSLD-UHFFFAOYSA-N
XLogP5.44
TPSA302.06 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001172.01
LogP ≤ 55.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

US10807952, Cmp No. 51
CID 126641396
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299588
tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate
CID 130299749
tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate
CID 130299767
Tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 130299926
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299974
Tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate
CID 130300250
tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate
CID 130324942
tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
CID 130325038
tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate
CID 130325052
N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299648
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 126641774

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde (CID 158969546) is 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)NC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(N)C2)c2ccccc12.O=CC(F)(F)F.
What is the InChIKey of 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde?
The InChIKey is JNPZLZICOUTSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O5.C23H24ClFN6O3.C2HF3O/c1-28(2,3)41-27(40)33-17-11-18(12-17)35(14-22(37)32-13-16-7-6-9-20(29)24(16)30)23(38)15-36-21-10-5-4-8-19(21)25(34-36)26(31)39;24-17-6-3-4-13(21(17)25)10-28-19(32)11-30(15-8-14(26)9-15)20(33)12-31-18-7-2-1-5-16(18)22(29-31)23(27)34;3-2(4,5)1-6/h4-10,17-18H,11-15H2,1-3H3,(H2,31,39)(H,32,37)(H,33,40);1-7,14-15H,8-12,26H2,(H2,27,34)(H,28,32);1H.
What are the key properties of 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde?
1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1172.01 g/mol, XLogP of 5.44, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158969546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).