(S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

C24H32F3N5O3S — CID 25140849

IUPAC(S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCOc1nc(OC)nc(N2[C@@H]3CC[C@H]2CC([C@@H](Cc2cc(F)c(F)cc2F)N[S@@](=O)C(C)(C)C)C3)n1
InChIInChI=1S/C24H32F3N5O3S/c1-24(2,3)36(33)31-20(11-13-10-18(26)19(27)12-17(13)25)14-8-15-6-7-16(9-14)32(15)21-28-22(34-4)30-23(29-21)35-5/h10,12,14-16,20,31H,6-9,11H2,1-5H3/t14?,15-,16+,20-,36+/m1/s1
InChIKeyFLEVZFXYTIHOKT-AWLLHOMKSA-N
MW527.61 g/mol
LogP3.72
Rot. Bonds8

About (S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 25140849) has the molecular formula C24H32F3N5O3S and a molecular weight of 527.61 g/mol. Its IUPAC name is (S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID25140849
Molecular FormulaC24H32F3N5O3S
Molecular Weight527.61 g/mol
Exact Mass527.22
IUPAC Name(S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCOc1nc(OC)nc(N2[C@@H]3CC[C@H]2CC([C@@H](Cc2cc(F)c(F)cc2F)N[S@@](=O)C(C)(C)C)C3)n1
InChIInChI=1S/C24H32F3N5O3S/c1-24(2,3)36(33)31-20(11-13-10-18(26)19(27)12-17(13)25)14-8-15-6-7-16(9-14)32(15)21-28-22(34-4)30-23(29-21)35-5/h10,12,14-16,20,31H,6-9,11H2,1-5H3/t14?,15-,16+,20-,36+/m1/s1
InChIKeyFLEVZFXYTIHOKT-AWLLHOMKSA-N
XLogP3.72
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 25140849) is (S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is COc1nc(OC)nc(N2[C@@H]3CC[C@H]2CC([C@@H](Cc2cc(F)c(F)cc2F)N[S@@](=O)C(C)(C)C)C3)n1.
What is the InChIKey of (S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is FLEVZFXYTIHOKT-AWLLHOMKSA-N. The full InChI is InChI=1S/C24H32F3N5O3S/c1-24(2,3)36(33)31-20(11-13-10-18(26)19(27)12-17(13)25)14-8-15-6-7-16(9-14)32(15)21-28-22(34-4)30-23(29-21)35-5/h10,12,14-16,20,31H,6-9,11H2,1-5H3/t14?,15-,16+,20-,36+/m1/s1.
What are the key properties of (S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 527.61 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 25140849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).