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

C19H19F3N6O2S — CID 90406477

IUPACN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(C(F)(F)F)ncn3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C19H19F3N6O2S/c1-27-10-18(25-12-27)31(29,30)28-8-14(13-5-3-2-4-6-13)15(9-28)26-17-7-16(19(20,21)22)23-11-24-17/h2-7,10-12,14-15H,8-9H2,1H3,(H,23,24,26)/t14-,15+/m0/s1
InChIKeyBILAHASTQPUMDQ-LSDHHAIUSA-N
MW452.46 g/mol
LogP2.50
Rot. Bonds5

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

N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 90406477) has the molecular formula C19H19F3N6O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID90406477
Molecular FormulaC19H19F3N6O2S
Molecular Weight452.46 g/mol
Exact Mass452.12
IUPAC NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(C(F)(F)F)ncn3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C19H19F3N6O2S/c1-27-10-18(25-12-27)31(29,30)28-8-14(13-5-3-2-4-6-13)15(9-28)26-17-7-16(19(20,21)22)23-11-24-17/h2-7,10-12,14-15H,8-9H2,1H3,(H,23,24,26)/t14-,15+/m0/s1
InChIKeyBILAHASTQPUMDQ-LSDHHAIUSA-N
XLogP2.50
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 90406477) is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(C(F)(F)F)ncn3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is BILAHASTQPUMDQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H19F3N6O2S/c1-27-10-18(25-12-27)31(29,30)28-8-14(13-5-3-2-4-6-13)15(9-28)26-17-7-16(19(20,21)22)23-11-24-17/h2-7,10-12,14-15H,8-9H2,1H3,(H,23,24,26)/t14-,15+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 452.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 90406477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).