(4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide

C23H20ClF5N4O2S — CID 168966897

IUPAC(4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide
SMILESCN(C(=O)[C@@H]1CN(C(C)(C)C)C(=O)N1c1cc(C(F)(F)F)c2sccc2n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C23H20ClF5N4O2S/c1-22(2,3)32-10-15(20(34)31(4)14-6-5-12(25)17(24)18(14)26)33(21(32)35)16-9-11(23(27,28)29)19-13(30-16)7-8-36-19/h5-9,15H,10H2,1-4H3/t15-/m0/s1
InChIKeyBTUBSBAGRPNEGT-HNNXBMFYSA-N
MW546.95 g/mol
LogP6.32
Rot. Bonds3

About (4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide

(4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide (PubChem CID 168966897) has the molecular formula C23H20ClF5N4O2S and a molecular weight of 546.95 g/mol. Its IUPAC name is (4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide
PubChem CID168966897
Molecular FormulaC23H20ClF5N4O2S
Molecular Weight546.95 g/mol
Exact Mass546.09
IUPAC Name(4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide
SMILESCN(C(=O)[C@@H]1CN(C(C)(C)C)C(=O)N1c1cc(C(F)(F)F)c2sccc2n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C23H20ClF5N4O2S/c1-22(2,3)32-10-15(20(34)31(4)14-6-5-12(25)17(24)18(14)26)33(21(32)35)16-9-11(23(27,28)29)19-13(30-16)7-8-36-19/h5-9,15H,10H2,1-4H3/t15-/m0/s1
InChIKeyBTUBSBAGRPNEGT-HNNXBMFYSA-N
XLogP6.32
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.95
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide?
The IUPAC name of (4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide (CID 168966897) is (4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide?
The canonical SMILES for (4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide is CN(C(=O)[C@@H]1CN(C(C)(C)C)C(=O)N1c1cc(C(F)(F)F)c2sccc2n1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide?
The InChIKey is BTUBSBAGRPNEGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20ClF5N4O2S/c1-22(2,3)32-10-15(20(34)31(4)14-6-5-12(25)17(24)18(14)26)33(21(32)35)16-9-11(23(27,28)29)19-13(30-16)7-8-36-19/h5-9,15H,10H2,1-4H3/t15-/m0/s1.
What are the key properties of (4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide?
(4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide has a molecular weight of 546.95 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide is sourced from PubChem (CID 168966897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).