9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

C21H28F3N5O5S — CID 155833247

About 9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155833247) has the molecular formula C21H28F3N5O5S and a molecular weight of 519.55 g/mol. Its IUPAC name is 9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155833247
• Molecular Formula: C21H28F3N5O5S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.18
• IUPAC Name: 9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC2(CN(c3ncccn3)CC23CCN(S(=O)(=O)C2CC2)CC3)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N5O3S.C2HF3O2/c1-22-10-7-19(16(22)25)14-23(17-20-8-2-9-21-17)13-18(19)5-11-24(12-6-18)28(26,27)15-3-4-15;3-2(4,5)1(6)7/h2,8-9,15H,3-7,10-14H2,1H3;(H,6,7)
• InChIKey: RWEOGGGVOPIRCD-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 124.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 155833247) is 9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CN1CCC2(CN(c3ncccn3)CC23CCN(S(=O)(=O)C2CC2)CC3)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is RWEOGGGVOPIRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S.C2HF3O2/c1-22-10-7-19(16(22)25)14-23(17-20-8-2-9-21-17)13-18(19)5-11-24(12-6-18)28(26,27)15-3-4-15;3-2(4,5)1(6)7/h2,8-9,15H,3-7,10-14H2,1H3;(H,6,7).

What are the key properties of 9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?

9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 519.55 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).