[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate

C21H16F9N7O3S — CID 175179322

IUPAC[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@]1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIInChI=1S/C21H16F9N7O3S/c1-41(38,39)40-18(21(28,29)30)6-8-37(10-18)17-35-15(12-3-2-4-13(33-12)19(22,23)24)34-16(36-17)32-11-5-7-31-14(9-11)20(25,26)27/h2-5,7,9H,6,8,10H2,1H3,(H,31,32,34,35,36)/t18-/m0/s1
InChIKeyMZYJCPIRKORWGP-SFHVURJKSA-N
MW617.45 g/mol
LogP4.60
Rot. Bonds6

About [(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate

[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate (PubChem CID 175179322) has the molecular formula C21H16F9N7O3S and a molecular weight of 617.45 g/mol. Its IUPAC name is [(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate
PubChem CID175179322
Molecular FormulaC21H16F9N7O3S
Molecular Weight617.45 g/mol
Exact Mass617.09
IUPAC Name[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@]1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIInChI=1S/C21H16F9N7O3S/c1-41(38,39)40-18(21(28,29)30)6-8-37(10-18)17-35-15(12-3-2-4-13(33-12)19(22,23)24)34-16(36-17)32-11-5-7-31-14(9-11)20(25,26)27/h2-5,7,9H,6,8,10H2,1H3,(H,31,32,34,35,36)/t18-/m0/s1
InChIKeyMZYJCPIRKORWGP-SFHVURJKSA-N
XLogP4.60
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate (CID 175179322) is [(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)O[C@@]1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1.
What is the InChIKey of [(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate?
The InChIKey is MZYJCPIRKORWGP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H16F9N7O3S/c1-41(38,39)40-18(21(28,29)30)6-8-37(10-18)17-35-15(12-3-2-4-13(33-12)19(22,23)24)34-16(36-17)32-11-5-7-31-14(9-11)20(25,26)27/h2-5,7,9H,6,8,10H2,1H3,(H,31,32,34,35,36)/t18-/m0/s1.
What are the key properties of [(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate?
[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate has a molecular weight of 617.45 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 175179322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).