tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate

C33H43FN8O4 — CID 66701363

IUPACtert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(NC(=O)OC(C)(C)C)nc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C33H43FN8O4/c1-5-35-29-24(30(43)36-15-18-42-16-7-6-8-17-42)11-13-26(39-29)23-10-12-27(25(34)19-23)40-31(44)38-21-22-9-14-28(37-20-22)41-32(45)46-33(2,3)4/h9-14,19-20H,5-8,15-18,21H2,1-4H3,(H,35,39)(H,36,43)(H,37,41,45)(H2,38,40,44)
InChIKeyIIQNCKMTGQTUDC-UHFFFAOYSA-N
MW634.76 g/mol
LogP5.60
Rot. Bonds11

About tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate

tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate (PubChem CID 66701363) has the molecular formula C33H43FN8O4 and a molecular weight of 634.76 g/mol. Its IUPAC name is tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate
PubChem CID66701363
Molecular FormulaC33H43FN8O4
Molecular Weight634.76 g/mol
Exact Mass634.34
IUPAC Nametert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(NC(=O)OC(C)(C)C)nc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C33H43FN8O4/c1-5-35-29-24(30(43)36-15-18-42-16-7-6-8-17-42)11-13-26(39-29)23-10-12-27(25(34)19-23)40-31(44)38-21-22-9-14-28(37-20-22)41-32(45)46-33(2,3)4/h9-14,19-20H,5-8,15-18,21H2,1-4H3,(H,35,39)(H,36,43)(H,37,41,45)(H2,38,40,44)
InChIKeyIIQNCKMTGQTUDC-UHFFFAOYSA-N
XLogP5.60
TPSA149.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate (CID 66701363) is tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate is CCNc1nc(-c2ccc(NC(=O)NCc3ccc(NC(=O)OC(C)(C)C)nc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1.
What is the InChIKey of tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate?
The InChIKey is IIQNCKMTGQTUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN8O4/c1-5-35-29-24(30(43)36-15-18-42-16-7-6-8-17-42)11-13-26(39-29)23-10-12-27(25(34)19-23)40-31(44)38-21-22-9-14-28(37-20-22)41-32(45)46-33(2,3)4/h9-14,19-20H,5-8,15-18,21H2,1-4H3,(H,35,39)(H,36,43)(H,37,41,45)(H2,38,40,44).
What are the key properties of tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate has a molecular weight of 634.76 g/mol, XLogP of 5.60, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 66701363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).