tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde

C56H62Cl2F5N11O9 — CID 160568529

IUPACtert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CCC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)CC1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCCCC2)c2ccccc12.O=CC(F)(F)F
InChIInChI=1S/C29H34ClFN6O5.C25H27ClFN5O3.C2HF3O/c1-29(2,3)42-28(41)35-13-11-19(12-14-35)36(16-23(38)33-15-18-7-6-9-21(30)25(18)31)24(39)17-37-22-10-5-4-8-20(22)26(34-37)27(32)40;26-19-11-6-7-16(23(19)27)13-29-21(33)14-31(17-8-2-1-3-9-17)22(34)15-32-20-12-5-4-10-18(20)24(30-32)25(28)35;3-2(4,5)1-6/h4-10,19H,11-17H2,1-3H3,(H2,32,40)(H,33,38);4-7,10-12,17H,1-3,8-9,13-15H2,(H2,28,35)(H,29,33);1H
InChIKeyRAGAXIHFUHMDTQ-UHFFFAOYSA-N
MW1199.08 g/mol
LogP7.63
Rot. Bonds16

About tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 160568529) has the molecular formula C56H62Cl2F5N11O9 and a molecular weight of 1199.08 g/mol. Its IUPAC name is tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID160568529
Molecular FormulaC56H62Cl2F5N11O9
Molecular Weight1199.08 g/mol
Exact Mass1197.40
IUPAC Nametert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CCC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)CC1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCCCC2)c2ccccc12.O=CC(F)(F)F
InChIInChI=1S/C29H34ClFN6O5.C25H27ClFN5O3.C2HF3O/c1-29(2,3)42-28(41)35-13-11-19(12-14-35)36(16-23(38)33-15-18-7-6-9-21(30)25(18)31)24(39)17-37-22-10-5-4-8-20(22)26(34-37)27(32)40;26-19-11-6-7-16(23(19)27)13-29-21(33)14-31(17-8-2-1-3-9-17)22(34)15-32-20-12-5-4-10-18(20)24(30-32)25(28)35;3-2(4,5)1-6/h4-10,19H,11-17H2,1-3H3,(H2,32,40)(H,33,38);4-7,10-12,17H,1-3,8-9,13-15H2,(H2,28,35)(H,29,33);1H
InChIKeyRAGAXIHFUHMDTQ-UHFFFAOYSA-N
XLogP7.63
TPSA267.25 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.08
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide
CID 165416442
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299903
(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
CID 71009377
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009392
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118796758
US10807952, Cmp No. 51
CID 126641396
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
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299846
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde (CID 160568529) is tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)CC1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCCCC2)c2ccccc12.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is RAGAXIHFUHMDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O5.C25H27ClFN5O3.C2HF3O/c1-29(2,3)42-28(41)35-13-11-19(12-14-35)36(16-23(38)33-15-18-7-6-9-21(30)25(18)31)24(39)17-37-22-10-5-4-8-20(22)26(34-37)27(32)40;26-19-11-6-7-16(23(19)27)13-29-21(33)14-31(17-8-2-1-3-9-17)22(34)15-32-20-12-5-4-10-18(20)24(30-32)25(28)35;3-2(4,5)1-6/h4-10,19H,11-17H2,1-3H3,(H2,32,40)(H,33,38);4-7,10-12,17H,1-3,8-9,13-15H2,(H2,28,35)(H,29,33);1H.
What are the key properties of tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde?
tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1199.08 g/mol, XLogP of 7.63, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160568529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).