tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate

C29H34ClFN6O5 — CID 130299926

IUPACtert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)CC1
InChIInChI=1S/C29H34ClFN6O5/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/h4-10,19H,11-17H2,1-3H3,(H2,32,40)(H,33,38)
InChIKeyXFPAIDVSMJYITH-UHFFFAOYSA-N
MW601.08 g/mol
LogP3.47
Rot. Bonds8

About tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate (PubChem CID 130299926) has the molecular formula C29H34ClFN6O5 and a molecular weight of 601.08 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.

Molecular Properties

Compound Nametert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
PubChem CID130299926
Molecular FormulaC29H34ClFN6O5
Molecular Weight601.08 g/mol
Exact Mass600.23
IUPAC Nametert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)CC1
InChIInChI=1S/C29H34ClFN6O5/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/h4-10,19H,11-17H2,1-3H3,(H2,32,40)(H,33,38)
InChIKeyXFPAIDVSMJYITH-UHFFFAOYSA-N
XLogP3.47
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.08
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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?
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 (CID 130299926) is tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate.
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?
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 is CC(C)(C)OC(=O)N1CCC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)CC1.
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?
The InChIKey is XFPAIDVSMJYITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O5/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/h4-10,19H,11-17H2,1-3H3,(H2,32,40)(H,33,38).
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?
tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate has a molecular weight of 601.08 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 130299926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).