[2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol

C23H19FN4OS — CID 146490822

IUPAC[2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1cc2c(cn1)CN(Sc1ccc(-n3nccc3F)cc1)C2
InChIInChI=1S/C23H19FN4OS/c24-22-10-11-26-28(22)19-6-8-20(9-7-19)30-27-14-17-12-21(25-13-18(17)15-27)23(29)16-4-2-1-3-5-16/h1-13,23,29H,14-15H2
InChIKeyYLDCGCGWMXJMDM-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.51
Rot. Bonds5

About [2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol

[2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol (PubChem CID 146490822) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is [2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol.

Molecular Properties

Compound Name[2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
PubChem CID146490822
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name[2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1cc2c(cn1)CN(Sc1ccc(-n3nccc3F)cc1)C2
InChIInChI=1S/C23H19FN4OS/c24-22-10-11-26-28(22)19-6-8-20(9-7-19)30-27-14-17-12-21(25-13-18(17)15-27)23(29)16-4-2-1-3-5-16/h1-13,23,29H,14-15H2
InChIKeyYLDCGCGWMXJMDM-UHFFFAOYSA-N
XLogP4.51
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-[(4aR,5S)-1-(4-Fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-(6-fluoro-pyridin-3-yl)-methanol
CID 44401707
(R)-[(4aR,5S)-1-(4-Fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-(6-fluoro-pyridin-3-yl)-methanol
CID 44401853
[2-(3-Fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
CID 162773053
[4-[3-(4-Fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]methanol
CID 73293373
[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
[2-(3-Methoxy-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
CID 162773029
[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-4-yl]methanol
CID 9901582
2-(4-Fluorophenyl)-5-hydroxymethyl-3-(4-pyridinyl)-pyrazolo[1,5-a]pyridine
CID 9966796
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-2-ylmethanol
CID 10430422
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-3-ylmethanol
CID 11741053
2-((r)-1-(4-Fluorophenyl)-5,6-dimethyl-4,5-dihydro-1h-indazol-5-yl)-1-(pyridin-2-yl)ethanol
CID 15605172

Frequently Asked Questions

What is the IUPAC name of [2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The IUPAC name of [2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol (CID 146490822) is [2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol.
What is the SMILES notation for [2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The canonical SMILES for [2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol is OC(c1ccccc1)c1cc2c(cn1)CN(Sc1ccc(-n3nccc3F)cc1)C2.
What is the InChIKey of [2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The InChIKey is YLDCGCGWMXJMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS/c24-22-10-11-26-28(22)19-6-8-20(9-7-19)30-27-14-17-12-21(25-13-18(17)15-27)23(29)16-4-2-1-3-5-16/h1-13,23,29H,14-15H2.
What are the key properties of [2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
[2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol has a molecular weight of 418.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(5-fluoropyrazol-1-yl)phenyl]sulfanyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol is sourced from PubChem (CID 146490822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).