[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol

C18H11F2N3OS — CID 141206917

IUPAC[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol
SMILESOCc1cnc(F)cc1-c1cccc2cc(-c3ncncc3F)sc12
InChIInChI=1S/C18H11F2N3OS/c19-14-7-21-9-23-17(14)15-4-10-2-1-3-12(18(10)25-15)13-5-16(20)22-6-11(13)8-24/h1-7,9,24H,8H2
InChIKeyNMABIABQENZSQT-UHFFFAOYSA-N
MW355.37 g/mol
LogP4.19
Rot. Bonds3

About [6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol

[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol (PubChem CID 141206917) has the molecular formula C18H11F2N3OS and a molecular weight of 355.37 g/mol. Its IUPAC name is [6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol
PubChem CID141206917
Molecular FormulaC18H11F2N3OS
Molecular Weight355.37 g/mol
Exact Mass355.06
IUPAC Name[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol
SMILESOCc1cnc(F)cc1-c1cccc2cc(-c3ncncc3F)sc12
InChIInChI=1S/C18H11F2N3OS/c19-14-7-21-9-23-17(14)15-4-10-2-1-3-12(18(10)25-15)13-5-16(20)22-6-11(13)8-24/h1-7,9,24H,8H2
InChIKeyNMABIABQENZSQT-UHFFFAOYSA-N
XLogP4.19
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[9-(Thiophen-2-ylmethyl)pyrido[2,3-b]indol-3-yl]methanol
CID 127028806
[9-(Thiophen-3-ylmethyl)pyrido[2,3-b]indol-3-yl]methanol
CID 127028807
(2-Fluoro-5-thieno[2,3-d]pyrimidin-4-ylphenyl)methanol
CID 56711413
[5-Methyl-2-(3-pyridyl)-4-(3,4,5-trifluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanol
CID 129903510
1-(2-{5-Fluoro-4-[7-(2-fluoro-5-hydroxymethyl-pyridin-4-yl)benzo[b]thiophen-2-yl]pyrimidin-2-ylamino}ethyl)imidazolidin-2-one
CID 24936343
1-[2-[[5-Fluoro-4-[7-[2-fluoro-3-(methoxymethoxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
CID 24936451
1-(4-(2-(2-(2-(1H-1,2,3-triazol-1-yl)ethylamino)-5-fluoropyrimidin-4-yl)benzo[b]thiophen-7-yl)-6-fluoropyridin-3-yl)ethanol
CID 25120908
(1R)-1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethanol
CID 25121616
(1R)-2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204721
3-[4-Amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 45275071
(1R)-1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol
CID 57918573
[4-Amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-fluoro-3-pyridinyl)methanol
CID 59278013

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol?
The IUPAC name of [6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol (CID 141206917) is [6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol?
The canonical SMILES for [6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol is OCc1cnc(F)cc1-c1cccc2cc(-c3ncncc3F)sc12.
What is the InChIKey of [6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol?
The InChIKey is NMABIABQENZSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3OS/c19-14-7-21-9-23-17(14)15-4-10-2-1-3-12(18(10)25-15)13-5-16(20)22-6-11(13)8-24/h1-7,9,24H,8H2.
What are the key properties of [6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol?
[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol has a molecular weight of 355.37 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 141206917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).