[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol

C27H27FN6O3S — CID 162773053

IUPAC[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
SMILESO=S(=O)(c1ccc(-n2cccn2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1
InChIInChI=1S/C27H27FN6O3S/c28-24-15-23(5-6-26(24)34-10-2-7-31-34)38(36,37)33-17-20-14-25(30-16-21(20)18-33)27(35)19-3-1-4-22(13-19)32-11-8-29-9-12-32/h1-7,10,13-16,27,29,35H,8-9,11-12,17-18H2
InChIKeyBPTHCVDDCJEEIG-UHFFFAOYSA-N
MW534.62 g/mol
LogP2.60
Rot. Bonds6

About [2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol

[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol (PubChem CID 162773053) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is [2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol.

Molecular Properties

Compound Name[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
PubChem CID162773053
Molecular FormulaC27H27FN6O3S
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
SMILESO=S(=O)(c1ccc(-n2cccn2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1
InChIInChI=1S/C27H27FN6O3S/c28-24-15-23(5-6-26(24)34-10-2-7-31-34)38(36,37)33-17-20-14-25(30-16-21(20)18-33)27(35)19-3-1-4-22(13-19)32-11-8-29-9-12-32/h1-7,10,13-16,27,29,35H,8-9,11-12,17-18H2
InChIKeyBPTHCVDDCJEEIG-UHFFFAOYSA-N
XLogP2.60
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(3,4-Difluoro-benzyl)-[1,2,3]triazol-2-yl]-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 10438390
4-[4-(3-Fluoro-phenyl)-[1,2,3]triazol-2-yl]-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 12049914
4-[4-(4-Fluoro-phenyl)-[1,2,3]triazol-2-yl]-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 12049915
4-[4-(3,4-Difluoro-phenyl)-[1,2,3]triazol-2-yl]-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 12049916
4-[4-(3-Fluoro-benzyl)-[1,2,3]triazol-2-yl]-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 12049919
4-[4-(4-Fluoro-benzyl)-[1,2,3]triazol-2-yl]-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 12049920
4-[4-(2,6-Difluoro-benzyl)-[1,2,3]triazol-2-yl]-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 12049921
N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-4-[4-(2,4,6-trifluoro-benzyl)-[1,2,3]triazol-2-yl]-benzenesulfonamide
CID 12049923
4-{4-[(4-Fluoro-phenyl)-hydroxy-methyl]-[1,2,3]triazol-2-yl}-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 44307085
[2-[4-(5-Fluoropyrazol-1-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
CID 146446214
Phenyl-[2-(4-pyrazol-1-ylcyclohexyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
CID 162773094
4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420708

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?
The IUPAC name of [2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol (CID 162773053) is [2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol.
What is the SMILES notation for [2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?
The canonical SMILES for [2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol is O=S(=O)(c1ccc(-n2cccn2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1.
What is the InChIKey of [2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?
The InChIKey is BPTHCVDDCJEEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c28-24-15-23(5-6-26(24)34-10-2-7-31-34)38(36,37)33-17-20-14-25(30-16-21(20)18-33)27(35)19-3-1-4-22(13-19)32-11-8-29-9-12-32/h1-7,10,13-16,27,29,35H,8-9,11-12,17-18H2.
What are the key properties of [2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?
[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol has a molecular weight of 534.62 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol is sourced from PubChem (CID 162773053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).