tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate

C28H24Cl2FN5O4 — CID 171481498

IUPACtert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Oc2ccc(Nc3ncccc3C(=O)Nc3cccc(Cl)c3)cc2F)c1Cl
InChIInChI=1S/C28H24Cl2FN5O4/c1-28(2,3)40-27(38)36-25-23(30)22(11-13-33-25)39-21-10-9-18(15-20(21)31)34-24-19(8-5-12-32-24)26(37)35-17-7-4-6-16(29)14-17/h4-15H,1-3H3,(H,32,34)(H,35,37)(H,33,36,38)
InChIKeyOODDOZAKIJPLTN-UHFFFAOYSA-N
MW584.44 g/mol
LogP8.06
Rot. Bonds7

About tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate

tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate (PubChem CID 171481498) has the molecular formula C28H24Cl2FN5O4 and a molecular weight of 584.44 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate
PubChem CID171481498
Molecular FormulaC28H24Cl2FN5O4
Molecular Weight584.44 g/mol
Exact Mass583.12
IUPAC Nametert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Oc2ccc(Nc3ncccc3C(=O)Nc3cccc(Cl)c3)cc2F)c1Cl
InChIInChI=1S/C28H24Cl2FN5O4/c1-28(2,3)40-27(38)36-25-23(30)22(11-13-33-25)39-21-10-9-18(15-20(21)31)34-24-19(8-5-12-32-24)26(37)35-17-7-4-6-16(29)14-17/h4-15H,1-3H3,(H,32,34)(H,35,37)(H,33,36,38)
InChIKeyOODDOZAKIJPLTN-UHFFFAOYSA-N
XLogP8.06
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.44
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate (CID 171481498) is tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1nccc(Oc2ccc(Nc3ncccc3C(=O)Nc3cccc(Cl)c3)cc2F)c1Cl.
What is the InChIKey of tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate?
The InChIKey is OODDOZAKIJPLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN5O4/c1-28(2,3)40-27(38)36-25-23(30)22(11-13-33-25)39-21-10-9-18(15-20(21)31)34-24-19(8-5-12-32-24)26(37)35-17-7-4-6-16(29)14-17/h4-15H,1-3H3,(H,32,34)(H,35,37)(H,33,36,38).
What are the key properties of tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate?
tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate has a molecular weight of 584.44 g/mol, XLogP of 8.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-chloro-4-[4-[[3-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]amino]-2-fluorophenoxy]-2-pyridinyl]carbamate is sourced from PubChem (CID 171481498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).