N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline

C27H32F3N5O3S — CID 171531829

IUPACN-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c([C@@H]3CC[C@H](CN(C)C)N3)cccn2c1CC(F)(F)F
InChIInChI=1S/C27H32F3N5O3S/c1-34(2)17-18-9-11-21(32-18)20-7-6-14-35-24(16-27(28,29)30)22(33-26(20)35)8-5-13-31-23-12-10-19(39(4,36)37)15-25(23)38-3/h6-7,10,12,14-15,18,21,31-32H,9,11,13,16-17H2,1-4H3/t18-,21+/m1/s1
InChIKeyZSNRIKGADKAWPX-NQIIRXRSSA-N
MW563.65 g/mol
LogP3.67
Rot. Bonds8

About N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline

N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline (PubChem CID 171531829) has the molecular formula C27H32F3N5O3S and a molecular weight of 563.65 g/mol. Its IUPAC name is N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline
PubChem CID171531829
Molecular FormulaC27H32F3N5O3S
Molecular Weight563.65 g/mol
Exact Mass563.22
IUPAC NameN-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c([C@@H]3CC[C@H](CN(C)C)N3)cccn2c1CC(F)(F)F
InChIInChI=1S/C27H32F3N5O3S/c1-34(2)17-18-9-11-21(32-18)20-7-6-14-35-24(16-27(28,29)30)22(33-26(20)35)8-5-13-31-23-12-10-19(39(4,36)37)15-25(23)38-3/h6-7,10,12,14-15,18,21,31-32H,9,11,13,16-17H2,1-4H3/t18-,21+/m1/s1
InChIKeyZSNRIKGADKAWPX-NQIIRXRSSA-N
XLogP3.67
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[8-[(2S,4R)-4-[(dimethylamino)methyl]azetidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline
CID 171531689
2-methoxy-N-[3-[8-[(2R,5S)-7-methyl-1,7-diazaspiro[4.4]nonan-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-4-methylsulfonylaniline
CID 171530796
N-[3-[8-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline
CID 171530805
N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline
CID 171531584
4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide
CID 171531503
6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine
CID 171531403
N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline
CID 171531486
3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine
CID 171531158
trans-(1R,3R)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine
CID 165373019
cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine
CID 165373025
2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;propane
CID 156712814
1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea
CID 170245981

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline?
The IUPAC name of N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline (CID 171531829) is N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline.
What is the SMILES notation for N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline?
The canonical SMILES for N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c([C@@H]3CC[C@H](CN(C)C)N3)cccn2c1CC(F)(F)F.
What is the InChIKey of N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline?
The InChIKey is ZSNRIKGADKAWPX-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H32F3N5O3S/c1-34(2)17-18-9-11-21(32-18)20-7-6-14-35-24(16-27(28,29)30)22(33-26(20)35)8-5-13-31-23-12-10-19(39(4,36)37)15-25(23)38-3/h6-7,10,12,14-15,18,21,31-32H,9,11,13,16-17H2,1-4H3/t18-,21+/m1/s1.
What are the key properties of N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline?
N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline has a molecular weight of 563.65 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-[(2S,5R)-5-[(dimethylamino)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline is sourced from PubChem (CID 171531829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).