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

C28H32F3N5O3S — CID 171530796

About 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

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 (PubChem CID 171530796) has the molecular formula C28H32F3N5O3S and a molecular weight of 575.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171530796
• Molecular Formula: C28H32F3N5O3S
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.22
• IUPAC Name: 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
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c([C@H]3CC[C@@]4(CCN(C)C4)N3)cccn2c1CC(F)(F)F
• InChI: InChI=1S/C28H32F3N5O3S/c1-35-15-12-27(18-35)11-10-21(34-27)20-6-5-14-36-24(17-28(29,30)31)22(33-26(20)36)7-4-13-32-23-9-8-19(40(3,37)38)16-25(23)39-2/h5-6,8-9,14,16,21,32,34H,10-13,15,17-18H2,1-3H3/t21-,27+/m1/s1
• InChIKey: AGEJNYFTBJWWEH-ZBLYBZFDSA-N
• XLogP: 3.81
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	3.81
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c([C@H]3CC[C@@]4(CCN(C)C4)N3)cccn2c1CC(F)(F)F.

What is the InChIKey of 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?

The InChIKey is AGEJNYFTBJWWEH-ZBLYBZFDSA-N. The full InChI is InChI=1S/C28H32F3N5O3S/c1-35-15-12-27(18-35)11-10-21(34-27)20-6-5-14-36-24(17-28(29,30)31)22(33-26(20)36)7-4-13-32-23-9-8-19(40(3,37)38)16-25(23)39-2/h5-6,8-9,14,16,21,32,34H,10-13,15,17-18H2,1-3H3/t21-,27+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 575.66 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171530796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).