2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol

C24H32FN3O4S — CID 71140752

IUPAC2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIInChI=1S/C24H32FN3O4S/c1-24(2,29)19-12-26-23(27-13-19)28-8-6-16(7-9-28)21-10-18(21)15-32-14-17-4-5-20(11-22(17)25)33(3,30)31/h4-5,11-13,16,18,21,29H,6-10,14-15H2,1-3H3/t18-,21+/m0/s1
InChIKeyPPONWFMNBHXEFJ-GHTZIAJQSA-N
MW477.60 g/mol
LogP3.32
Rot. Bonds8

About 2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol

2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol (PubChem CID 71140752) has the molecular formula C24H32FN3O4S and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol
PubChem CID71140752
Molecular FormulaC24H32FN3O4S
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIInChI=1S/C24H32FN3O4S/c1-24(2,29)19-12-26-23(27-13-19)28-8-6-16(7-9-28)21-10-18(21)15-32-14-17-4-5-20(11-22(17)25)33(3,30)31/h4-5,11-13,16,18,21,29H,6-10,14-15H2,1-3H3/t18-,21+/m0/s1
InChIKeyPPONWFMNBHXEFJ-GHTZIAJQSA-N
XLogP3.32
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol?
The IUPAC name of 2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol (CID 71140752) is 2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol is CC(C)(O)c1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1.
What is the InChIKey of 2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol?
The InChIKey is PPONWFMNBHXEFJ-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H32FN3O4S/c1-24(2,29)19-12-26-23(27-13-19)28-8-6-16(7-9-28)21-10-18(21)15-32-14-17-4-5-20(11-22(17)25)33(3,30)31/h4-5,11-13,16,18,21,29H,6-10,14-15H2,1-3H3/t18-,21+/m0/s1.
What are the key properties of 2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol?
2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol has a molecular weight of 477.60 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 71140752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).