4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol

C31H35F2N3O3S — CID 162736415

IUPAC4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol
SMILESCc1nc(-c2cc(F)c(C3(O)CCN(CC(C)C)CC3)cc2F)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C31H35F2N3O3S/c1-19(2)18-36-12-10-31(37,11-13-36)25-16-26(32)24(14-27(25)33)28-17-30-23(20(3)34-28)15-29(35(30)4)21-6-8-22(9-7-21)40(5,38)39/h6-9,14-17,19,37H,10-13,18H2,1-5H3
InChIKeyUIDVTTVGIOPSNH-UHFFFAOYSA-N
MW567.70 g/mol
LogP5.84
Rot. Bonds6

About 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol

4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol (PubChem CID 162736415) has the molecular formula C31H35F2N3O3S and a molecular weight of 567.70 g/mol. Its IUPAC name is 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol.

Molecular Properties

Compound Name4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol
PubChem CID162736415
Molecular FormulaC31H35F2N3O3S
Molecular Weight567.70 g/mol
Exact Mass567.24
IUPAC Name4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol
SMILESCc1nc(-c2cc(F)c(C3(O)CCN(CC(C)C)CC3)cc2F)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C31H35F2N3O3S/c1-19(2)18-36-12-10-31(37,11-13-36)25-16-26(32)24(14-27(25)33)28-17-30-23(20(3)34-28)15-29(35(30)4)21-6-8-22(9-7-21)40(5,38)39/h6-9,14-17,19,37H,10-13,18H2,1-5H3
InChIKeyUIDVTTVGIOPSNH-UHFFFAOYSA-N
XLogP5.84
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol
CID 162736435
6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
CID 162736419
4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol
CID 162736408
4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane
CID 162736287
1,4-dimethyl-6-[4-[7-(2-methylpropyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-2-(4-methylsulfonylphenyl)imidazo[4,5-c]pyridine
CID 169154282
1,4-dimethyl-2-(3-methylsulfonylphenyl)-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolo[3,2-c]pyridine
CID 162736348
3-[(1R)-5-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2,2-dimethylpropan-1-ol
CID 175694502
3,7-dimethyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154389
2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
CID 110897310
4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide
CID 162736410
6-chloro-1-cyclopropyl-4-methyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
CID 162736463
1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole
CID 162736164

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol?
The IUPAC name of 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol (CID 162736415) is 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol.
What is the SMILES notation for 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol?
The canonical SMILES for 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol is Cc1nc(-c2cc(F)c(C3(O)CCN(CC(C)C)CC3)cc2F)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C.
What is the InChIKey of 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol?
The InChIKey is UIDVTTVGIOPSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O3S/c1-19(2)18-36-12-10-31(37,11-13-36)25-16-26(32)24(14-27(25)33)28-17-30-23(20(3)34-28)15-29(35(30)4)21-6-8-22(9-7-21)40(5,38)39/h6-9,14-17,19,37H,10-13,18H2,1-5H3.
What are the key properties of 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol?
4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol has a molecular weight of 567.70 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol is sourced from PubChem (CID 162736415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).