2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide

C29H38F3N5O2S2 — CID 176963842

About 2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide

2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide (PubChem CID 176963842) has the molecular formula C29H38F3N5O2S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide
• PubChem CID: 176963842
• Molecular Formula: C29H38F3N5O2S2
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.24
• IUPAC Name: 2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide
• SMILES: C=C(C)S/C(=C(/Oc1ccc(NS(=O)CC(F)(F)F)c2c1CCC2)C(C)CC)c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C29H38F3N5O2S2/c1-5-19(4)26(27(40-18(2)3)24-13-15-34-28(36-24)35-20-8-7-14-33-16-20)39-25-12-11-23(21-9-6-10-22(21)25)37-41(38)17-29(30,31)32/h11-13,15,19-20,33,37H,2,5-10,14,16-17H2,1,3-4H3,(H,34,35,36)/b27-26+
• InChIKey: MKFWGBYHVXFJOV-CYYJNZCTSA-N
• XLogP: 6.83
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide?

The IUPAC name of 2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide (CID 176963842) is 2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide?

The canonical SMILES for 2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide is C=C(C)S/C(=C(/Oc1ccc(NS(=O)CC(F)(F)F)c2c1CCC2)C(C)CC)c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of 2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide?

The InChIKey is MKFWGBYHVXFJOV-CYYJNZCTSA-N. The full InChI is InChI=1S/C29H38F3N5O2S2/c1-5-19(4)26(27(40-18(2)3)24-13-15-34-28(36-24)35-20-8-7-14-33-16-20)39-25-12-11-23(21-9-6-10-22(21)25)37-41(38)17-29(30,31)32/h11-13,15,19-20,33,37H,2,5-10,14,16-17H2,1,3-4H3,(H,34,35,36)/b27-26+.

What are the key properties of 2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide?

2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide has a molecular weight of 609.78 g/mol, XLogP of 6.83, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[7-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]ethanesulfinamide is sourced from PubChem (CID 176963842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).