1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol

C23H29ClFN3O4S — CID 71136716

IUPAC1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol
SMILESCC(O)CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1
InChIInChI=1S/C23H29ClFN3O4S/c1-15(29)14-33(30,31)20-3-2-17(22(25)9-20)12-32-13-18-8-21(18)16-4-6-28(7-5-16)23-26-10-19(24)11-27-23/h2-3,9-11,15-16,18,21,29H,4-8,12-14H2,1H3/t15?,18-,21+/m0/s1
InChIKeyYLMMJRITBIBLJE-RJJXBHFZSA-N
MW498.02 g/mol
LogP3.49
Rot. Bonds9

About 1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol

1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol (PubChem CID 71136716) has the molecular formula C23H29ClFN3O4S and a molecular weight of 498.02 g/mol. Its IUPAC name is 1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol
PubChem CID71136716
Molecular FormulaC23H29ClFN3O4S
Molecular Weight498.02 g/mol
Exact Mass497.16
IUPAC Name1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol
SMILESCC(O)CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1
InChIInChI=1S/C23H29ClFN3O4S/c1-15(29)14-33(30,31)20-3-2-17(22(25)9-20)12-32-13-18-8-21(18)16-4-6-28(7-5-16)23-26-10-19(24)11-27-23/h2-3,9-11,15-16,18,21,29H,4-8,12-14H2,1H3/t15?,18-,21+/m0/s1
InChIKeyYLMMJRITBIBLJE-RJJXBHFZSA-N
XLogP3.49
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.02
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol
CID 71474128
2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
CID 78012912
5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine
CID 71136858
5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71136666
5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 90115920
2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 71572694
5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71136247
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone
CID 78116992
5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71135257
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 78117122
[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol
CID 89484385
2-[(2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanol
CID 126694308

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol?
The IUPAC name of 1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol (CID 71136716) is 1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol.
What is the SMILES notation for 1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol?
The canonical SMILES for 1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol is CC(O)CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol?
The InChIKey is YLMMJRITBIBLJE-RJJXBHFZSA-N. The full InChI is InChI=1S/C23H29ClFN3O4S/c1-15(29)14-33(30,31)20-3-2-17(22(25)9-20)12-32-13-18-8-21(18)16-4-6-28(7-5-16)23-26-10-19(24)11-27-23/h2-3,9-11,15-16,18,21,29H,4-8,12-14H2,1H3/t15?,18-,21+/m0/s1.
What are the key properties of 1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol?
1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol has a molecular weight of 498.02 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 71136716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).