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

C26H27F3N6O3S — CID 171530805

IUPACN-[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
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c(-c3ncc(CN(C)C)[nH]3)cccn2c1CC(F)(F)F
InChIInChI=1S/C26H27F3N6O3S/c1-34(2)16-17-15-31-24(32-17)19-7-6-12-35-22(14-26(27,28)29)20(33-25(19)35)8-5-11-30-21-10-9-18(39(4,36)37)13-23(21)38-3/h6-7,9-10,12-13,15,30H,11,14,16H2,1-4H3,(H,31,32)
InChIKeyMLZKUZREPCEAKQ-UHFFFAOYSA-N
MW560.60 g/mol
LogP3.77
Rot. Bonds8

About 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

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 (PubChem CID 171530805) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171530805
Molecular FormulaC26H27F3N6O3S
Molecular Weight560.60 g/mol
Exact Mass560.18
IUPAC NameN-[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
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c(-c3ncc(CN(C)C)[nH]3)cccn2c1CC(F)(F)F
InChIInChI=1S/C26H27F3N6O3S/c1-34(2)16-17-15-31-24(32-17)19-7-6-12-35-22(14-26(27,28)29)20(33-25(19)35)8-5-11-30-21-10-9-18(39(4,36)37)13-23(21)38-3/h6-7,9-10,12-13,15,30H,11,14,16H2,1-4H3,(H,31,32)
InChIKeyMLZKUZREPCEAKQ-UHFFFAOYSA-N
XLogP3.77
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c(-c3ncc(CN(C)C)[nH]3)cccn2c1CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MLZKUZREPCEAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-34(2)16-17-15-31-24(32-17)19-7-6-12-35-22(14-26(27,28)29)20(33-25(19)35)8-5-11-30-21-10-9-18(39(4,36)37)13-23(21)38-3/h6-7,9-10,12-13,15,30H,11,14,16H2,1-4H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 560.60 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171530805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).