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

C23H24ClF4N3OS — CID 170331325

IUPACN-[1-[5-[(4-chloro-7-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCN(C(=O)C1CCSCC1)C(c1ccc(NC2Cc3c(F)ccc(Cl)c3C2)cn1)C(F)(F)F
InChIInChI=1S/C23H24ClF4N3OS/c1-31(22(32)13-6-8-33-9-7-13)21(23(26,27)28)20-5-2-14(12-29-20)30-15-10-16-17(11-15)19(25)4-3-18(16)24/h2-5,12-13,15,21,30H,6-11H2,1H3
InChIKeyXQADKQALKYTXLE-UHFFFAOYSA-N
MW501.98 g/mol
LogP5.66
Rot. Bonds5

About 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

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 (PubChem CID 170331325) has the molecular formula C23H24ClF4N3OS and a molecular weight of 501.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[1-[5-[(4-chloro-7-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
PubChem CID170331325
Molecular FormulaC23H24ClF4N3OS
Molecular Weight501.98 g/mol
Exact Mass501.13
IUPAC NameN-[1-[5-[(4-chloro-7-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCN(C(=O)C1CCSCC1)C(c1ccc(NC2Cc3c(F)ccc(Cl)c3C2)cn1)C(F)(F)F
InChIInChI=1S/C23H24ClF4N3OS/c1-31(22(32)13-6-8-33-9-7-13)21(23(26,27)28)20-5-2-14(12-29-20)30-15-10-16-17(11-15)19(25)4-3-18(16)24/h2-5,12-13,15,21,30H,6-11H2,1H3
InChIKeyXQADKQALKYTXLE-UHFFFAOYSA-N
XLogP5.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.98
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331445
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-[(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
(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-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170330714
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
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-[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
2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid
CID 170331276

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)C1CCSCC1)C(c1ccc(NC2Cc3c(F)ccc(Cl)c3C2)cn1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XQADKQALKYTXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF4N3OS/c1-31(22(32)13-6-8-33-9-7-13)21(23(26,27)28)20-5-2-14(12-29-20)30-15-10-16-17(11-15)19(25)4-3-18(16)24/h2-5,12-13,15,21,30H,6-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 501.98 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170331325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).