4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile

C21H23F3N6O4S — CID 177300157

IUPAC4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@]1(O)CC(F)(F)C[C@@H]1Oc1nc(N[C@@H]2CCN(S(=O)(=O)c3ccccn3)C[C@H]2F)ncc1C#N
InChIInChI=1S/C21H23F3N6O4S/c1-20(31)12-21(23,24)8-16(20)34-18-13(9-25)10-27-19(29-18)28-15-5-7-30(11-14(15)22)35(32,33)17-4-2-3-6-26-17/h2-4,6,10,14-16,31H,5,7-8,11-12H2,1H3,(H,27,28,29)/t14-,15-,16+,20-/m1/s1
InChIKeyIKOFJCIEJBEEJS-IHSNIMORSA-N
MW512.51 g/mol
LogP1.88
Rot. Bonds6

About 4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile

4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 177300157) has the molecular formula C21H23F3N6O4S and a molecular weight of 512.51 g/mol. Its IUPAC name is 4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
PubChem CID177300157
Molecular FormulaC21H23F3N6O4S
Molecular Weight512.51 g/mol
Exact Mass512.15
IUPAC Name4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@]1(O)CC(F)(F)C[C@@H]1Oc1nc(N[C@@H]2CCN(S(=O)(=O)c3ccccn3)C[C@H]2F)ncc1C#N
InChIInChI=1S/C21H23F3N6O4S/c1-20(31)12-21(23,24)8-16(20)34-18-13(9-25)10-27-19(29-18)28-15-5-7-30(11-14(15)22)35(32,33)17-4-2-3-6-26-17/h2-4,6,10,14-16,31H,5,7-8,11-12H2,1H3,(H,27,28,29)/t14-,15-,16+,20-/m1/s1
InChIKeyIKOFJCIEJBEEJS-IHSNIMORSA-N
XLogP1.88
TPSA141.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 177300089
4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 177300379
4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 177300278
4-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 177300212
4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 177300355
2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile
CID 167090225
2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile
CID 167090234
5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
CID 177300254
tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
CID 176655631
4-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]oxy-2-[[1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 167090306
(3S,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-amine
CID 177300179
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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile (CID 177300157) is 4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile is C[C@@]1(O)CC(F)(F)C[C@@H]1Oc1nc(N[C@@H]2CCN(S(=O)(=O)c3ccccn3)C[C@H]2F)ncc1C#N.
What is the InChIKey of 4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is IKOFJCIEJBEEJS-IHSNIMORSA-N. The full InChI is InChI=1S/C21H23F3N6O4S/c1-20(31)12-21(23,24)8-16(20)34-18-13(9-25)10-27-19(29-18)28-15-5-7-30(11-14(15)22)35(32,33)17-4-2-3-6-26-17/h2-4,6,10,14-16,31H,5,7-8,11-12H2,1H3,(H,27,28,29)/t14-,15-,16+,20-/m1/s1.
What are the key properties of 4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 512.51 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 177300157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).