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

C17H21F3N6O3S — CID 90406066

IUPACN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(C(F)(F)F)ncn3)[C@H](C3CCCO3)C2)c1
InChIInChI=1S/C17H21F3N6O3S/c1-25-8-16(23-10-25)30(27,28)26-6-11(13-3-2-4-29-13)12(7-26)24-15-5-14(17(18,19)20)21-9-22-15/h5,8-13H,2-4,6-7H2,1H3,(H,21,22,24)/t11-,12-,13?/m1/s1
InChIKeyFVBORNPROHYJHQ-ZNRZSNADSA-N
MW446.46 g/mol
LogP1.51
Rot. Bonds5

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

N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 90406066) has the molecular formula C17H21F3N6O3S and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID90406066
Molecular FormulaC17H21F3N6O3S
Molecular Weight446.46 g/mol
Exact Mass446.13
IUPAC NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(C(F)(F)F)ncn3)[C@H](C3CCCO3)C2)c1
InChIInChI=1S/C17H21F3N6O3S/c1-25-8-16(23-10-25)30(27,28)26-6-11(13-3-2-4-29-13)12(7-26)24-15-5-14(17(18,19)20)21-9-22-15/h5,8-13H,2-4,6-7H2,1H3,(H,21,22,24)/t11-,12-,13?/m1/s1
InChIKeyFVBORNPROHYJHQ-ZNRZSNADSA-N
XLogP1.51
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 90406066) is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(C(F)(F)F)ncn3)[C@H](C3CCCO3)C2)c1.
What is the InChIKey of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is FVBORNPROHYJHQ-ZNRZSNADSA-N. The full InChI is InChI=1S/C17H21F3N6O3S/c1-25-8-16(23-10-25)30(27,28)26-6-11(13-3-2-4-29-13)12(7-26)24-15-5-14(17(18,19)20)21-9-22-15/h5,8-13H,2-4,6-7H2,1H3,(H,21,22,24)/t11-,12-,13?/m1/s1.
What are the key properties of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 446.46 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 90406066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).