5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen

C20H21F4N7O2S2 — CID 171510419

About 5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen

5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen (PubChem CID 171510419) has the molecular formula C20H21F4N7O2S2 and a molecular weight of 531.56 g/mol. Its IUPAC name is 5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: 5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen
• PubChem CID: 171510419
• Molecular Formula: C20H21F4N7O2S2
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.11
• IUPAC Name: 5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen
• SMILES: Cc1sc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3F)ncc2C(F)(F)F)cc1C#N.[H][H]
• InChI: InChI=1S/C20H19F4N7O2S2.H2/c1-11-12(6-25)5-16(34-11)18-13(20(22,23)24)7-26-19(29-18)28-15-3-4-31(8-14(15)21)35(32,33)17-9-30(2)10-27-17;/h5,7,9-10,14-15H,3-4,8H2,1-2H3,(H,26,28,29);1H/t14-,15+;/m1./s1
• InChIKey: GGURGJLFCBWQPU-LIOBNPLQSA-N
• XLogP: 3.60
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen?

The IUPAC name of 5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen (CID 171510419) is 5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen.

What is the SMILES notation for 5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen?

The canonical SMILES for 5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen is Cc1sc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3F)ncc2C(F)(F)F)cc1C#N.[H][H].

What is the InChIKey of 5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen?

The InChIKey is GGURGJLFCBWQPU-LIOBNPLQSA-N. The full InChI is InChI=1S/C20H19F4N7O2S2.H2/c1-11-12(6-25)5-16(34-11)18-13(20(22,23)24)7-26-19(29-18)28-15-3-4-31(8-14(15)21)35(32,33)17-9-30(2)10-27-17;/h5,7,9-10,14-15H,3-4,8H2,1-2H3,(H,26,28,29);1H/t14-,15+;/m1./s1.

What are the key properties of 5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen?

5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen has a molecular weight of 531.56 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen is sourced from PubChem (CID 171510419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).