4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate

C24H22F4N5O3S2- — CID 171531447

About 4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate

4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate (PubChem CID 171531447) has the molecular formula C24H22F4N5O3S2- and a molecular weight of 568.60 g/mol. Its IUPAC name is 4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate.

Molecular Properties

• Compound Name: 4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate
• PubChem CID: 171531447
• Molecular Formula: C24H22F4N5O3S2-
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.11
• IUPAC Name: 4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate
• SMILES: COc1cc(S(=O)[O-])ccc1NCC#Cc1nc2c(/N=C3\CCN(C)C[C@@H]3F)cccn2c1SC(F)(F)F
• InChI: InChI=1S/C24H23F4N5O3S2/c1-32-12-9-17(16(25)14-32)30-19-6-4-11-33-22(19)31-20(23(33)37-24(26,27)28)5-3-10-29-18-8-7-15(38(34)35)13-21(18)36-2/h4,6-8,11,13,16,29H,9-10,12,14H2,1-2H3,(H,34,35)/p-1/b30-17+/t16-/m0/s1
• InChIKey: VHKOMXNKQRDUGI-DZZODMLCSA-M
• XLogP: 4.40
• TPSA: 94.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate?

The IUPAC name of 4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate (CID 171531447) is 4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate.

What is the SMILES notation for 4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate?

The canonical SMILES for 4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate is COc1cc(S(=O)[O-])ccc1NCC#Cc1nc2c(/N=C3\CCN(C)C[C@@H]3F)cccn2c1SC(F)(F)F.

What is the InChIKey of 4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate?

The InChIKey is VHKOMXNKQRDUGI-DZZODMLCSA-M. The full InChI is InChI=1S/C24H23F4N5O3S2/c1-32-12-9-17(16(25)14-32)30-19-6-4-11-33-22(19)31-20(23(33)37-24(26,27)28)5-3-10-29-18-8-7-15(38(34)35)13-21(18)36-2/h4,6-8,11,13,16,29H,9-10,12,14H2,1-2H3,(H,34,35)/p-1/b30-17+/t16-/m0/s1.

What are the key properties of 4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate?

4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate has a molecular weight of 568.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[8-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfinate is sourced from PubChem (CID 171531447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).