1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol

C30H32FN3O3S — CID 162736435

IUPAC1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol
SMILESCc1nc(-c2ccc(C3(O)CCN(C4CC4)CC3)c(F)c2)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C30H32FN3O3S/c1-19-24-17-28(20-4-9-23(10-5-20)38(3,36)37)33(2)29(24)18-27(32-19)21-6-11-25(26(31)16-21)30(35)12-14-34(15-13-30)22-7-8-22/h4-6,9-11,16-18,22,35H,7-8,12-15H2,1-3H3
InChIKeyAZRLTQRRDAZPMZ-UHFFFAOYSA-N
MW533.67 g/mol
LogP5.20
Rot. Bonds5

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

1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol (PubChem CID 162736435) has the molecular formula C30H32FN3O3S and a molecular weight of 533.67 g/mol. Its IUPAC name is 1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol
PubChem CID162736435
Molecular FormulaC30H32FN3O3S
Molecular Weight533.67 g/mol
Exact Mass533.21
IUPAC Name1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol
SMILESCc1nc(-c2ccc(C3(O)CCN(C4CC4)CC3)c(F)c2)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C30H32FN3O3S/c1-19-24-17-28(20-4-9-23(10-5-20)38(3,36)37)33(2)29(24)18-27(32-19)21-6-11-25(26(31)16-21)30(35)12-14-34(15-13-30)22-7-8-22/h4-6,9-11,16-18,22,35H,7-8,12-15H2,1-3H3
InChIKeyAZRLTQRRDAZPMZ-UHFFFAOYSA-N
XLogP5.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol
CID 162736408
6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
CID 162736419
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
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
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
5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735898
6-chloro-1-cyclopropyl-4-methyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
CID 162736463
1,4-dimethyl-2-(3-methylsulfonylphenyl)-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolo[3,2-c]pyridine
CID 162736348
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-1-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154438
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole
CID 162735930

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol?
The IUPAC name of 1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol (CID 162736435) is 1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol.
What is the SMILES notation for 1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol?
The canonical SMILES for 1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol is Cc1nc(-c2ccc(C3(O)CCN(C4CC4)CC3)c(F)c2)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C.
What is the InChIKey of 1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol?
The InChIKey is AZRLTQRRDAZPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3S/c1-19-24-17-28(20-4-9-23(10-5-20)38(3,36)37)33(2)29(24)18-27(32-19)21-6-11-25(26(31)16-21)30(35)12-14-34(15-13-30)22-7-8-22/h4-6,9-11,16-18,22,35H,7-8,12-15H2,1-3H3.
What are the key properties of 1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol?
1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol has a molecular weight of 533.67 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol is sourced from PubChem (CID 162736435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).