N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine

C18H22F4N6O4S — CID 170444852

IUPACN-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(O[C@H]4CCOC4)n3)[C@H](F)C2)cn1
InChIInChI=1S/C18H22F4N6O4S/c1-27-8-12(6-24-27)33(29,30)28-4-2-15(14(19)9-28)25-17-23-7-13(18(20,21)22)16(26-17)32-11-3-5-31-10-11/h6-8,11,14-15H,2-5,9-10H2,1H3,(H,23,25,26)/t11-,14+,15?/m0/s1
InChIKeyLROMLKMREGBYLU-NFCBODTESA-N
MW494.47 g/mol
LogP1.61
Rot. Bonds6

About N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170444852) has the molecular formula C18H22F4N6O4S and a molecular weight of 494.47 g/mol. Its IUPAC name is N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170444852
Molecular FormulaC18H22F4N6O4S
Molecular Weight494.47 g/mol
Exact Mass494.14
IUPAC NameN-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(O[C@H]4CCOC4)n3)[C@H](F)C2)cn1
InChIInChI=1S/C18H22F4N6O4S/c1-27-8-12(6-24-27)33(29,30)28-4-2-15(14(19)9-28)25-17-23-7-13(18(20,21)22)16(26-17)32-11-3-5-31-10-11/h6-8,11,14-15H,2-5,9-10H2,1H3,(H,23,25,26)/t11-,14+,15?/m0/s1
InChIKeyLROMLKMREGBYLU-NFCBODTESA-N
XLogP1.61
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine (CID 170444852) is N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine is Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(O[C@H]4CCOC4)n3)[C@H](F)C2)cn1.
What is the InChIKey of N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LROMLKMREGBYLU-NFCBODTESA-N. The full InChI is InChI=1S/C18H22F4N6O4S/c1-27-8-12(6-24-27)33(29,30)28-4-2-15(14(19)9-28)25-17-23-7-13(18(20,21)22)16(26-17)32-11-3-5-31-10-11/h6-8,11,14-15H,2-5,9-10H2,1H3,(H,23,25,26)/t11-,14+,15?/m0/s1.
What are the key properties of N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 494.47 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170444852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).