4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine

C31H32FN3O3S — CID 11410192

IUPAC4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine
SMILESCOCCS(=O)(=O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1
InChIInChI=1S/C31H32FN3O3S/c1-38-20-21-39(36,37)28-8-2-23(3-9-28)12-17-35-18-13-24(14-19-35)29-22-34-31(26-4-6-27(32)7-5-26)30(29)25-10-15-33-16-11-25/h2-11,13,15-16,22,34H,12,14,17-21H2,1H3
InChIKeyDFUNDQUVVSPSJZ-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.63
Rot. Bonds10

About 4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine

4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine (PubChem CID 11410192) has the molecular formula C31H32FN3O3S and a molecular weight of 545.68 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine
PubChem CID11410192
Molecular FormulaC31H32FN3O3S
Molecular Weight545.68 g/mol
Exact Mass545.21
IUPAC Name4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine
SMILESCOCCS(=O)(=O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1
InChIInChI=1S/C31H32FN3O3S/c1-38-20-21-39(36,37)28-8-2-23(3-9-28)12-17-35-18-13-24(14-19-35)29-22-34-31(26-4-6-27(32)7-5-26)30(29)25-10-15-33-16-11-25/h2-11,13,15-16,22,34H,12,14,17-21H2,1H3
InChIKeyDFUNDQUVVSPSJZ-UHFFFAOYSA-N
XLogP5.63
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine (CID 11410192) is 4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine is COCCS(=O)(=O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine?
The InChIKey is DFUNDQUVVSPSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O3S/c1-38-20-21-39(36,37)28-8-2-23(3-9-28)12-17-35-18-13-24(14-19-35)29-22-34-31(26-4-6-27(32)7-5-26)30(29)25-10-15-33-16-11-25/h2-11,13,15-16,22,34H,12,14,17-21H2,1H3.
What are the key properties of 4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine?
4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine has a molecular weight of 545.68 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine is sourced from PubChem (CID 11410192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).