N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

C23H24Cl2F3N3O3S — CID 170331445

IUPACN-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCN(C(=O)C1CCS(=O)(=O)CC1)C(c1ccc(NC2Cc3cc(Cl)cc(Cl)c3C2)cn1)C(F)(F)F
InChIInChI=1S/C23H24Cl2F3N3O3S/c1-31(22(32)13-4-6-35(33,34)7-5-13)21(23(26,27)28)20-3-2-16(12-29-20)30-17-9-14-8-15(24)10-19(25)18(14)11-17/h2-3,8,10,12-13,17,21,30H,4-7,9,11H2,1H3
InChIKeyWTGRDNJXNMPQES-UHFFFAOYSA-N
MW550.43 g/mol
LogP4.85
Rot. Bonds5

About N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 170331445) has the molecular formula C23H24Cl2F3N3O3S and a molecular weight of 550.43 g/mol. Its IUPAC name is N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
PubChem CID170331445
Molecular FormulaC23H24Cl2F3N3O3S
Molecular Weight550.43 g/mol
Exact Mass549.09
IUPAC NameN-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCN(C(=O)C1CCS(=O)(=O)CC1)C(c1ccc(NC2Cc3cc(Cl)cc(Cl)c3C2)cn1)C(F)(F)F
InChIInChI=1S/C23H24Cl2F3N3O3S/c1-31(22(32)13-4-6-35(33,34)7-5-13)21(23(26,27)28)20-3-2-16(12-29-20)30-17-9-14-8-15(24)10-19(25)18(14)11-17/h2-3,8,10,12-13,17,21,30H,4-7,9,11H2,1H3
InChIKeyWTGRDNJXNMPQES-UHFFFAOYSA-N
XLogP4.85
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170576038
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide
CID 170331262
N-[1-[5-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170331181
N-[(1S)-1-[5-[(5-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331641
N-[1-[5-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,2,2-trimethylpropanamide
CID 170331384
N-[1-[5-[(4-chloro-7-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170331325
N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331422
N-[1-[5-[(4,7-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170330948
N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170330868
N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170576065
(3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 170331057
N-[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxopiperidine-2-carboxamide
CID 170331132

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 170331445) is N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is CN(C(=O)C1CCS(=O)(=O)CC1)C(c1ccc(NC2Cc3cc(Cl)cc(Cl)c3C2)cn1)C(F)(F)F.
What is the InChIKey of N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The InChIKey is WTGRDNJXNMPQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2F3N3O3S/c1-31(22(32)13-4-6-35(33,34)7-5-13)21(23(26,27)28)20-3-2-16(12-29-20)30-17-9-14-8-15(24)10-19(25)18(14)11-17/h2-3,8,10,12-13,17,21,30H,4-7,9,11H2,1H3.
What are the key properties of N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 550.43 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 170331445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).