tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate

C31H36FN5O3 — CID 59740842

IUPACtert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncccc1CNC(=O)c1ccc(C2=CCCC2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C31H36FN5O3/c1-31(2,3)40-30(39)36-20-27-23(11-7-16-33-27)19-35-29(38)25-13-14-26(22-9-4-5-10-22)37-28(25)34-17-15-21-8-6-12-24(32)18-21/h6-9,11-14,16,18H,4-5,10,15,17,19-20H2,1-3H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyBQTIKYNALPBAKH-UHFFFAOYSA-N
MW545.66 g/mol
LogP5.79
Rot. Bonds10

About tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate

tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate (PubChem CID 59740842) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate
PubChem CID59740842
Molecular FormulaC31H36FN5O3
Molecular Weight545.66 g/mol
Exact Mass545.28
IUPAC Nametert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncccc1CNC(=O)c1ccc(C2=CCCC2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C31H36FN5O3/c1-31(2,3)40-30(39)36-20-27-23(11-7-16-33-27)19-35-29(38)25-13-14-26(22-9-4-5-10-22)37-28(25)34-17-15-21-8-6-12-24(32)18-21/h6-9,11-14,16,18H,4-5,10,15,17,19-20H2,1-3H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyBQTIKYNALPBAKH-UHFFFAOYSA-N
XLogP5.79
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate (CID 59740842) is tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ncccc1CNC(=O)c1ccc(C2=CCCC2)nc1NCCc1cccc(F)c1.
What is the InChIKey of tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate?
The InChIKey is BQTIKYNALPBAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O3/c1-31(2,3)40-30(39)36-20-27-23(11-7-16-33-27)19-35-29(38)25-13-14-26(22-9-4-5-10-22)37-28(25)34-17-15-21-8-6-12-24(32)18-21/h6-9,11-14,16,18H,4-5,10,15,17,19-20H2,1-3H3,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate has a molecular weight of 545.66 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 59740842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).