(2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol

C24H27N3O5S — CID 141247755

IUPAC(2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol
SMILESC[C@H]1CC=C(c2ccc(-c3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(O[C@@H](C)CO)c3)[nH]2)N1
InChIInChI=1S/C24H27N3O5S/c1-15-4-6-22(26-15)23-8-7-21(27-23)17-10-19(31-16(2)14-28)12-20(11-17)32-18-5-9-24(25-13-18)33(3,29)30/h5-13,15-16,26-28H,4,14H2,1-3H3/t15-,16-/m0/s1
InChIKeyVIJSEGUWNRAYQJ-HOTGVXAUSA-N
MW469.56 g/mol
LogP3.75
Rot. Bonds8

About (2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol

(2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol (PubChem CID 141247755) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is (2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol
PubChem CID141247755
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name(2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol
SMILESC[C@H]1CC=C(c2ccc(-c3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(O[C@@H](C)CO)c3)[nH]2)N1
InChIInChI=1S/C24H27N3O5S/c1-15-4-6-22(26-15)23-8-7-21(27-23)17-10-19(31-16(2)14-28)12-20(11-17)32-18-5-9-24(25-13-18)33(3,29)30/h5-13,15-16,26-28H,4,14H2,1-3H3/t15-,16-/m0/s1
InChIKeyVIJSEGUWNRAYQJ-HOTGVXAUSA-N
XLogP3.75
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol with MolForge

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Related Compounds

CID 46841356
CID 46841356
CID 46841357
CID 46841357
CID 46841358
CID 46841358
CID 46841359
CID 46841359
CID 46841360
CID 46841360
CID 46841503
CID 46841503
CID 56653018
CID 56653018
CID 58065454
CID 58065454
CID 58065503
CID 58065503
CID 58237021
CID 58237021
CID 58237099
CID 58237099
CID 66682285
CID 66682285

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol?
The IUPAC name of (2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol (CID 141247755) is (2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol.
What is the SMILES notation for (2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol?
The canonical SMILES for (2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol is C[C@H]1CC=C(c2ccc(-c3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(O[C@@H](C)CO)c3)[nH]2)N1.
What is the InChIKey of (2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol?
The InChIKey is VIJSEGUWNRAYQJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-15-4-6-22(26-15)23-8-7-21(27-23)17-10-19(31-16(2)14-28)12-20(11-17)32-18-5-9-24(25-13-18)33(3,29)30/h5-13,15-16,26-28H,4,14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol?
(2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol has a molecular weight of 469.56 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol is sourced from PubChem (CID 141247755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).