4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride

C31H33ClFN3O2S — CID 23112066

IUPAC4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride
SMILESCCC(CN1CC=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CC1)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C31H32FN3O2S.ClH/c1-3-22(23-6-10-28(11-7-23)38(2,36)37)21-35-18-14-24(15-19-35)29-20-34-31(26-4-8-27(32)9-5-26)30(29)25-12-16-33-17-13-25;/h4-14,16-17,20,22,34H,3,15,18-19,21H2,1-2H3;1H
InChIKeyNWLHEUBPVZOGLZ-UHFFFAOYSA-N
MW566.14 g/mol
LogP6.99
Rot. Bonds8

About 4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride

4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride (PubChem CID 23112066) has the molecular formula C31H33ClFN3O2S and a molecular weight of 566.14 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride
PubChem CID23112066
Molecular FormulaC31H33ClFN3O2S
Molecular Weight566.14 g/mol
Exact Mass565.20
IUPAC Name4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride
SMILESCCC(CN1CC=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CC1)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C31H32FN3O2S.ClH/c1-3-22(23-6-10-28(11-7-23)38(2,36)37)21-35-18-14-24(15-19-35)29-20-34-31(26-4-8-27(32)9-5-26)30(29)25-12-16-33-17-13-25;/h4-14,16-17,20,22,34H,3,15,18-19,21H2,1-2H3;1H
InChIKeyNWLHEUBPVZOGLZ-UHFFFAOYSA-N
XLogP6.99
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.14
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
methyl 2-[[4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]sulfonylamino]acetate
CID 23112020
4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23112061
ethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate
CID 23112034
4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-N-methylbenzenesulfonamide
CID 174494978
N-cyclopropyl-4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]benzenesulfonamide
CID 174494952
4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide
CID 174509412
1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone
CID 11752380
(8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine
CID 139935933
(8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine
CID 58718231
4-(4-ethylphenyl)-1-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine
CID 133452191
4-(4-methylsulfonylphenyl)pyridine
CID 119085244

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride (CID 23112066) is 4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride is CCC(CN1CC=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CC1)c1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride?
The InChIKey is NWLHEUBPVZOGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O2S.ClH/c1-3-22(23-6-10-28(11-7-23)38(2,36)37)21-35-18-14-24(15-19-35)29-20-34-31(26-4-8-27(32)9-5-26)30(29)25-12-16-33-17-13-25;/h4-14,16-17,20,22,34H,3,15,18-19,21H2,1-2H3;1H.
What are the key properties of 4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride?
4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride has a molecular weight of 566.14 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride is sourced from PubChem (CID 23112066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).