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

C23H24Cl2F3N3OS — CID 170330795

IUPACN-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCN(C(=O)C1CCSCC1)C(c1ccc(NC2Cc3ccc(Cl)c(Cl)c3C2)nc1)C(F)(F)F
InChIInChI=1S/C23H24Cl2F3N3OS/c1-31(22(32)13-6-8-33-9-7-13)21(23(26,27)28)15-3-5-19(29-12-15)30-16-10-14-2-4-18(24)20(25)17(14)11-16/h2-5,12-13,16,21H,6-11H2,1H3,(H,29,30)
InChIKeyFSTAYUVZPDZTAW-UHFFFAOYSA-N
MW518.43 g/mol
LogP6.17
Rot. Bonds5

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

N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide (PubChem CID 170330795) has the molecular formula C23H24Cl2F3N3OS and a molecular weight of 518.43 g/mol. Its IUPAC name is N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
PubChem CID170330795
Molecular FormulaC23H24Cl2F3N3OS
Molecular Weight518.43 g/mol
Exact Mass517.10
IUPAC NameN-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCN(C(=O)C1CCSCC1)C(c1ccc(NC2Cc3ccc(Cl)c(Cl)c3C2)nc1)C(F)(F)F
InChIInChI=1S/C23H24Cl2F3N3OS/c1-31(22(32)13-6-8-33-9-7-13)21(23(26,27)28)15-3-5-19(29-12-15)30-16-10-14-2-4-18(24)20(25)17(14)11-16/h2-5,12-13,16,21H,6-11H2,1H3,(H,29,30)
InChIKeyFSTAYUVZPDZTAW-UHFFFAOYSA-N
XLogP6.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170330714
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-[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-[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-[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
(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-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170330981
N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide
CID 170331355
N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
CID 170331152
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
1-(dimethylamino)-N-[(1S)-1-[6-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylcyclobutane-1-carboxamide
CID 175988364

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The IUPAC name of N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide (CID 170330795) is N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide.
What is the SMILES notation for N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The canonical SMILES for N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide is CN(C(=O)C1CCSCC1)C(c1ccc(NC2Cc3ccc(Cl)c(Cl)c3C2)nc1)C(F)(F)F.
What is the InChIKey of N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The InChIKey is FSTAYUVZPDZTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2F3N3OS/c1-31(22(32)13-6-8-33-9-7-13)21(23(26,27)28)15-3-5-19(29-12-15)30-16-10-14-2-4-18(24)20(25)17(14)11-16/h2-5,12-13,16,21H,6-11H2,1H3,(H,29,30).
What are the key properties of N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide has a molecular weight of 518.43 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide is sourced from PubChem (CID 170330795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).