tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C22H23ClF4N4O3 — CID 118008189

IUPACtert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C22H23ClF4N4O3/c1-21(2,3)34-20(33)31-11-14(24)8-16(31)19(32)29-9-12-6-15(30-18(23)7-12)13-4-5-17(28-10-13)22(25,26)27/h4-7,10,14,16H,8-9,11H2,1-3H3,(H,29,32)
InChIKeyHPWCKECKCJDGFU-UHFFFAOYSA-N
MW502.90 g/mol
LogP4.78
Rot. Bonds4

About tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118008189) has the molecular formula C22H23ClF4N4O3 and a molecular weight of 502.90 g/mol. Its IUPAC name is tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118008189
Molecular FormulaC22H23ClF4N4O3
Molecular Weight502.90 g/mol
Exact Mass502.14
IUPAC Nametert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C22H23ClF4N4O3/c1-21(2,3)34-20(33)31-11-14(24)8-16(31)19(32)29-9-12-6-15(30-18(23)7-12)13-4-5-17(28-10-13)22(25,26)27/h4-7,10,14,16H,8-9,11H2,1-3H3,(H,29,32)
InChIKeyHPWCKECKCJDGFU-UHFFFAOYSA-N
XLogP4.78
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate 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 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 118008189) is tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is HPWCKECKCJDGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N4O3/c1-21(2,3)34-20(33)31-11-14(24)8-16(31)19(32)29-9-12-6-15(30-18(23)7-12)13-4-5-17(28-10-13)22(25,26)27/h4-7,10,14,16H,8-9,11H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 502.90 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118008189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).