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

C19H18F4N6O2S — CID 90406432

IUPACN-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ncn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H18F4N6O2S/c1-28-9-18(26-11-28)32(30,31)29-7-14(12-2-4-13(20)5-3-12)15(8-29)27-17-6-16(19(21,22)23)24-10-25-17/h2-6,9-11,14-15H,7-8H2,1H3,(H,24,25,27)/t14-,15+/m1/s1
InChIKeyIFMKWVVOCUKZNP-CABCVRRESA-N
MW470.45 g/mol
LogP2.64
Rot. Bonds5

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

N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 90406432) has the molecular formula C19H18F4N6O2S and a molecular weight of 470.45 g/mol. Its IUPAC name is N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID90406432
Molecular FormulaC19H18F4N6O2S
Molecular Weight470.45 g/mol
Exact Mass470.11
IUPAC NameN-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ncn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H18F4N6O2S/c1-28-9-18(26-11-28)32(30,31)29-7-14(12-2-4-13(20)5-3-12)15(8-29)27-17-6-16(19(21,22)23)24-10-25-17/h2-6,9-11,14-15H,7-8H2,1H3,(H,24,25,27)/t14-,15+/m1/s1
InChIKeyIFMKWVVOCUKZNP-CABCVRRESA-N
XLogP2.64
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.64
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]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 90406432) is N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-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]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ncn3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is IFMKWVVOCUKZNP-CABCVRRESA-N. The full InChI is InChI=1S/C19H18F4N6O2S/c1-28-9-18(26-11-28)32(30,31)29-7-14(12-2-4-13(20)5-3-12)15(8-29)27-17-6-16(19(21,22)23)24-10-25-17/h2-6,9-11,14-15H,7-8H2,1H3,(H,24,25,27)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 470.45 g/mol, XLogP of 2.64, 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]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 90406432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).