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

C25H29N3O5S — CID 141247747

IUPAC(2S)-2-[3-[5-[(3R)-3-ethyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol
SMILESCC[C@@H]1C=C(c2ccc(-c3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(O[C@@H](C)CO)c3)[nH]2)NC1
InChIInChI=1S/C25H29N3O5S/c1-4-17-9-24(26-13-17)23-7-6-22(28-23)18-10-20(32-16(2)15-29)12-21(11-18)33-19-5-8-25(27-14-19)34(3,30)31/h5-12,14,16-17,26,28-29H,4,13,15H2,1-3H3/t16-,17+/m0/s1
InChIKeyGLQZYYKDHJKEMJ-DLBZAZTESA-N
MW483.59 g/mol
LogP4.00
Rot. Bonds9

About (2S)-2-[3-[5-[(3R)-3-ethyl-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-[(3R)-3-ethyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol (PubChem CID 141247747) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is (2S)-2-[3-[5-[(3R)-3-ethyl-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-[(3R)-3-ethyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol
PubChem CID141247747
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name(2S)-2-[3-[5-[(3R)-3-ethyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol
SMILESCC[C@@H]1C=C(c2ccc(-c3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(O[C@@H](C)CO)c3)[nH]2)NC1
InChIInChI=1S/C25H29N3O5S/c1-4-17-9-24(26-13-17)23-7-6-22(28-23)18-10-20(32-16(2)15-29)12-21(11-18)33-19-5-8-25(27-14-19)34(3,30)31/h5-12,14,16-17,26,28-29H,4,13,15H2,1-3H3/t16-,17+/m0/s1
InChIKeyGLQZYYKDHJKEMJ-DLBZAZTESA-N
XLogP4.00
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[3-[5-[(3R)-3-ethyl-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[5-[(3R)-3-ethyl-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-[(3R)-3-ethyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol (CID 141247747) is (2S)-2-[3-[5-[(3R)-3-ethyl-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-[(3R)-3-ethyl-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-[(3R)-3-ethyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol is CC[C@@H]1C=C(c2ccc(-c3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(O[C@@H](C)CO)c3)[nH]2)NC1.
What is the InChIKey of (2S)-2-[3-[5-[(3R)-3-ethyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol?
The InChIKey is GLQZYYKDHJKEMJ-DLBZAZTESA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-4-17-9-24(26-13-17)23-7-6-22(28-23)18-10-20(32-16(2)15-29)12-21(11-18)33-19-5-8-25(27-14-19)34(3,30)31/h5-12,14,16-17,26,28-29H,4,13,15H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (2S)-2-[3-[5-[(3R)-3-ethyl-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-[(3R)-3-ethyl-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 483.59 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[5-[(3R)-3-ethyl-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 141247747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).