[1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol

C25H33ClN4O2S — CID 176868650

IUPAC[1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol
SMILESCN1CCc2c1c(N1CCC(c3ccc(Cl)cc3)CC1)nc(NC1(CO)CCC1)c2[S@@](C)=O
InChIInChI=1S/C25H33ClN4O2S/c1-29-13-10-20-21(29)24(27-23(22(20)33(2)32)28-25(16-31)11-3-12-25)30-14-8-18(9-15-30)17-4-6-19(26)7-5-17/h4-7,18,31H,3,8-16H2,1-2H3,(H,27,28)/t33-/m1/s1
InChIKeyVPXGXROEJKFOAP-MGBGTMOVSA-N
MW489.09 g/mol
LogP4.18
Rot. Bonds6

About [1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol

[1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol (PubChem CID 176868650) has the molecular formula C25H33ClN4O2S and a molecular weight of 489.09 g/mol. Its IUPAC name is [1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol
PubChem CID176868650
Molecular FormulaC25H33ClN4O2S
Molecular Weight489.09 g/mol
Exact Mass488.20
IUPAC Name[1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol
SMILESCN1CCc2c1c(N1CCC(c3ccc(Cl)cc3)CC1)nc(NC1(CO)CCC1)c2[S@@](C)=O
InChIInChI=1S/C25H33ClN4O2S/c1-29-13-10-20-21(29)24(27-23(22(20)33(2)32)28-25(16-31)11-3-12-25)30-14-8-18(9-15-30)17-4-6-19(26)7-5-17/h4-7,18,31H,3,8-16H2,1-2H3,(H,27,28)/t33-/m1/s1
InChIKeyVPXGXROEJKFOAP-MGBGTMOVSA-N
XLogP4.18
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.09
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol with MolForge

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Related Compounds

[1-[[7-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol
CID 176867818
[1-[[2-[4-(4-chlorophenyl)azepan-1-yl]-5-methylsulfinylpyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866908
[1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867473
[1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 144535672
(1R)-5-[4-(4-chlorophenyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176869154
(1S)-5-[4-(4-chlorophenyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176868660
[1-[[(5S)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868979
[1-[[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868702
[1-[[(7S)-11-[4-(4-chlorophenyl)piperidin-1-yl]-7-oxo-7λ4-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-9-yl]amino]cyclobutyl]methanol
CID 176866963
[1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176868907
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866937
[1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868840

Frequently Asked Questions

What is the IUPAC name of [1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol (CID 176868650) is [1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol is CN1CCc2c1c(N1CCC(c3ccc(Cl)cc3)CC1)nc(NC1(CO)CCC1)c2[S@@](C)=O.
What is the InChIKey of [1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol?
The InChIKey is VPXGXROEJKFOAP-MGBGTMOVSA-N. The full InChI is InChI=1S/C25H33ClN4O2S/c1-29-13-10-20-21(29)24(27-23(22(20)33(2)32)28-25(16-31)11-3-12-25)30-14-8-18(9-15-30)17-4-6-19(26)7-5-17/h4-7,18,31H,3,8-16H2,1-2H3,(H,27,28)/t33-/m1/s1.
What are the key properties of [1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol?
[1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol has a molecular weight of 489.09 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176868650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).