N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine

C20H20F4N6O2S — CID 90404339

IUPACN-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H20F4N6O2S/c1-12-26-17(20(22,23)24)7-18(27-12)28-16-9-30(33(31,32)19-10-29(2)11-25-19)8-15(16)13-3-5-14(21)6-4-13/h3-7,10-11,15-16H,8-9H2,1-2H3,(H,26,27,28)/t15-,16+/m1/s1
InChIKeyFLNIWQCMOMHHTO-CVEARBPZSA-N
MW484.48 g/mol
LogP2.95
Rot. Bonds5

About N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine

N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 90404339) has the molecular formula C20H20F4N6O2S and a molecular weight of 484.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID90404339
Molecular FormulaC20H20F4N6O2S
Molecular Weight484.48 g/mol
Exact Mass484.13
IUPAC NameN-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H20F4N6O2S/c1-12-26-17(20(22,23)24)7-18(27-12)28-16-9-30(33(31,32)19-10-29(2)11-25-19)8-15(16)13-3-5-14(21)6-4-13/h3-7,10-11,15-16H,8-9H2,1-2H3,(H,26,27,28)/t15-,16+/m1/s1
InChIKeyFLNIWQCMOMHHTO-CVEARBPZSA-N
XLogP2.95
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 90404339) is N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine is Cc1nc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is FLNIWQCMOMHHTO-CVEARBPZSA-N. The full InChI is InChI=1S/C20H20F4N6O2S/c1-12-26-17(20(22,23)24)7-18(27-12)28-16-9-30(33(31,32)19-10-29(2)11-25-19)8-15(16)13-3-5-14(21)6-4-13/h3-7,10-11,15-16H,8-9H2,1-2H3,(H,26,27,28)/t15-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine?
N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 484.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 90404339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).