(2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane

C28H39FN4OS — CID 160800077

IUPAC(2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane
SMILESC.C[C@H]1OCCN(C)[C@@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1.S
InChIInChI=1S/C27H33FN4O.CH4.H2S/c1-19-26(31(2)15-16-33-19)18-32-13-9-21(10-14-32)25-17-24(20-7-11-29-12-8-20)27(30-25)22-3-5-23(28)6-4-22;;/h3-8,11-12,17,19,21,26,30H,9-10,13-16,18H2,1-2H3;1H4;1H2/t19-,26-;;/m1../s1
InChIKeySCYOPLKXLPSQFO-BCRRTYFYSA-N
MW498.71 g/mol
LogP5.53
Rot. Bonds5

About (2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane

(2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane (PubChem CID 160800077) has the molecular formula C28H39FN4OS and a molecular weight of 498.71 g/mol. Its IUPAC name is (2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane.

Molecular Properties

Compound Name(2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane
PubChem CID160800077
Molecular FormulaC28H39FN4OS
Molecular Weight498.71 g/mol
Exact Mass498.28
IUPAC Name(2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane
SMILESC.C[C@H]1OCCN(C)[C@@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1.S
InChIInChI=1S/C27H33FN4O.CH4.H2S/c1-19-26(31(2)15-16-33-19)18-32-13-9-21(10-14-32)25-17-24(20-7-11-29-12-8-20)27(30-25)22-3-5-23(28)6-4-22;;/h3-8,11-12,17,19,21,26,30H,9-10,13-16,18H2,1-2H3;1H4;1H2/t19-,26-;;/m1../s1
InChIKeySCYOPLKXLPSQFO-BCRRTYFYSA-N
XLogP5.53
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(1-methylpiperidin-4-yl)-3-pyridin-4-yl-1H-pyrrol-2-yl]phenol
CID 135964363
[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]-morpholin-2-ylmethanone
CID 22958985
bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane
CID 165028965
[5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol
CID 155235132
7-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]tetrazolo[1,5-a]pyridine
CID 155235280
tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 155715274
5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde
CID 155235167
2-[4-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]piperidin-1-yl]ethanol
CID 44565093
benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 141274437
4-[5-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine
CID 19065051
[5-(4-fluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol
CID 155235169
4-[5-(1,4-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[4-ethyl-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-4-(methylsulfonylmethyl)-1H-pyrrol-3-yl]pyridine;1-[5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-N-methylmethanamine;6-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-3-methyl-3-azabicyclo[3.1.0]hexane;3-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-8-methyl-8-azabicyclo[3.2.1]octane
CID 164956221

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane?
The IUPAC name of (2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane (CID 160800077) is (2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane.
What is the SMILES notation for (2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane?
The canonical SMILES for (2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane is C.C[C@H]1OCCN(C)[C@@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1.S.
What is the InChIKey of (2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane?
The InChIKey is SCYOPLKXLPSQFO-BCRRTYFYSA-N. The full InChI is InChI=1S/C27H33FN4O.CH4.H2S/c1-19-26(31(2)15-16-33-19)18-32-13-9-21(10-14-32)25-17-24(20-7-11-29-12-8-20)27(30-25)22-3-5-23(28)6-4-22;;/h3-8,11-12,17,19,21,26,30H,9-10,13-16,18H2,1-2H3;1H4;1H2/t19-,26-;;/m1../s1.
What are the key properties of (2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane?
(2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane has a molecular weight of 498.71 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane is sourced from PubChem (CID 160800077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).