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

C26H30F3N5O3S — CID 171531689

About 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

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 (PubChem CID 171531689) has the molecular formula C26H30F3N5O3S and a molecular weight of 549.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171531689
• Molecular Formula: C26H30F3N5O3S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.20
• IUPAC Name: 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
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c([C@@H]3C[C@H](CN(C)C)N3)cccn2c1CC(F)(F)F
• InChI: InChI=1S/C26H30F3N5O3S/c1-33(2)16-17-13-22(31-17)19-7-6-12-34-23(15-26(27,28)29)20(32-25(19)34)8-5-11-30-21-10-9-18(38(4,35)36)14-24(21)37-3/h6-7,9-10,12,14,17,22,30-31H,11,13,15-16H2,1-4H3/t17-,22+/m1/s1
• InChIKey: FPNLVKJBEGZAMY-VGSWGCGISA-N
• XLogP: 3.28
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c([C@@H]3C[C@H](CN(C)C)N3)cccn2c1CC(F)(F)F.

What is the InChIKey of 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?

The InChIKey is FPNLVKJBEGZAMY-VGSWGCGISA-N. The full InChI is InChI=1S/C26H30F3N5O3S/c1-33(2)16-17-13-22(31-17)19-7-6-12-34-23(15-26(27,28)29)20(32-25(19)34)8-5-11-30-21-10-9-18(38(4,35)36)14-24(21)37-3/h6-7,9-10,12,14,17,22,30-31H,11,13,15-16H2,1-4H3/t17-,22+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 549.62 g/mol, XLogP of 3.28, 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,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 is sourced from PubChem (CID 171531689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).