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

C20H21F3N6O3S — CID 90406894

IUPAC2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1nc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H21F3N6O3S/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
InChIKeyHUTRNOQBLQCCPK-CABCVRRESA-N
MW482.49 g/mol
LogP2.51
Rot. Bonds6

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

2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 90406894) has the molecular formula C20H21F3N6O3S and a molecular weight of 482.49 g/mol. Its IUPAC name is 2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID90406894
Molecular FormulaC20H21F3N6O3S
Molecular Weight482.49 g/mol
Exact Mass482.13
IUPAC Name2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1nc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H21F3N6O3S/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
InChIKeyHUTRNOQBLQCCPK-CABCVRRESA-N
XLogP2.51
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 90406894) is 2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is COc1nc(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 2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is HUTRNOQBLQCCPK-CABCVRRESA-N. The full InChI is InChI=1S/C20H21F3N6O3S/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 2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 482.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 90406894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).