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

C18H23F3N6O3S — CID 90404318

IUPACN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-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](C3CCCCO3)C2)c1
InChIInChI=1S/C18H23F3N6O3S/c1-26-9-17(24-11-26)31(28,29)27-7-12(14-4-2-3-5-30-14)13(8-27)25-16-6-15(18(19,20)21)22-10-23-16/h6,9-14H,2-5,7-8H2,1H3,(H,22,23,25)/t12-,13-,14?/m1/s1
InChIKeyYEXSDTRKLQDDNP-ZFXTZCCVSA-N
MW460.48 g/mol
LogP1.90
Rot. Bonds5

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

N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 90404318) has the molecular formula C18H23F3N6O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID90404318
Molecular FormulaC18H23F3N6O3S
Molecular Weight460.48 g/mol
Exact Mass460.15
IUPAC NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-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](C3CCCCO3)C2)c1
InChIInChI=1S/C18H23F3N6O3S/c1-26-9-17(24-11-26)31(28,29)27-7-12(14-4-2-3-5-30-14)13(8-27)25-16-6-15(18(19,20)21)22-10-23-16/h6,9-14H,2-5,7-8H2,1H3,(H,22,23,25)/t12-,13-,14?/m1/s1
InChIKeyYEXSDTRKLQDDNP-ZFXTZCCVSA-N
XLogP1.90
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 51.90
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-(oxan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 90404318) is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-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-(oxan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-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](C3CCCCO3)C2)c1.
What is the InChIKey of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is YEXSDTRKLQDDNP-ZFXTZCCVSA-N. The full InChI is InChI=1S/C18H23F3N6O3S/c1-26-9-17(24-11-26)31(28,29)27-7-12(14-4-2-3-5-30-14)13(8-27)25-16-6-15(18(19,20)21)22-10-23-16/h6,9-14H,2-5,7-8H2,1H3,(H,22,23,25)/t12-,13-,14?/m1/s1.
What are the key properties of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 460.48 g/mol, XLogP of 1.90, 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-(oxan-2-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 90404318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).