N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine

C20H21F3N6O2S2 — CID 90406587

IUPACN-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCSc1nc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H21F3N6O2S2/c1-28-11-18(24-12-28)33(30,31)29-9-14(13-6-4-3-5-7-13)15(10-29)25-17-8-16(20(21,22)23)26-19(27-17)32-2/h3-8,11-12,14-15H,9-10H2,1-2H3,(H,25,26,27)/t14-,15+/m1/s1
InChIKeyHJLNQOQRFGDPAX-CABCVRRESA-N
MW498.56 g/mol
LogP3.22
Rot. Bonds6

About N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine

N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 90406587) has the molecular formula C20H21F3N6O2S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID90406587
Molecular FormulaC20H21F3N6O2S2
Molecular Weight498.56 g/mol
Exact Mass498.11
IUPAC NameN-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCSc1nc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H21F3N6O2S2/c1-28-11-18(24-12-28)33(30,31)29-9-14(13-6-4-3-5-7-13)15(10-29)25-17-8-16(20(21,22)23)26-19(27-17)32-2/h3-8,11-12,14-15H,9-10H2,1-2H3,(H,25,26,27)/t14-,15+/m1/s1
InChIKeyHJLNQOQRFGDPAX-CABCVRRESA-N
XLogP3.22
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 90406587) is N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine is CSc1nc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is HJLNQOQRFGDPAX-CABCVRRESA-N. The full InChI is InChI=1S/C20H21F3N6O2S2/c1-28-11-18(24-12-28)33(30,31)29-9-14(13-6-4-3-5-7-13)15(10-29)25-17-8-16(20(21,22)23)26-19(27-17)32-2/h3-8,11-12,14-15H,9-10H2,1-2H3,(H,25,26,27)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 498.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 90406587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).