[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol

C20H16F3N5OS — CID 172620932

IUPAC[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol
SMILESCc1nc(-c2cccc(NSc3cc(F)cc(CO)c3F)c2F)c2c(N)nccn12
InChIInChI=1S/C20H16F3N5OS/c1-10-26-18(19-20(24)25-5-6-28(10)19)13-3-2-4-14(17(13)23)27-30-15-8-12(21)7-11(9-29)16(15)22/h2-8,27,29H,9H2,1H3,(H2,24,25)
InChIKeySKJDGUAYWKGFAF-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.32
Rot. Bonds5

About [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol

[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol (PubChem CID 172620932) has the molecular formula C20H16F3N5OS and a molecular weight of 431.44 g/mol. Its IUPAC name is [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol.

Molecular Properties

Compound Name[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol
PubChem CID172620932
Molecular FormulaC20H16F3N5OS
Molecular Weight431.44 g/mol
Exact Mass431.10
IUPAC Name[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol
SMILESCc1nc(-c2cccc(NSc3cc(F)cc(CO)c3F)c2F)c2c(N)nccn12
InChIInChI=1S/C20H16F3N5OS/c1-10-26-18(19-20(24)25-5-6-28(10)19)13-3-2-4-14(17(13)23)27-30-15-8-12(21)7-11(9-29)16(15)22/h2-8,27,29H,9H2,1H3,(H2,24,25)
InChIKeySKJDGUAYWKGFAF-UHFFFAOYSA-N
XLogP4.32
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol?
The IUPAC name of [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol (CID 172620932) is [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol.
What is the SMILES notation for [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol?
The canonical SMILES for [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol is Cc1nc(-c2cccc(NSc3cc(F)cc(CO)c3F)c2F)c2c(N)nccn12.
What is the InChIKey of [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol?
The InChIKey is SKJDGUAYWKGFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5OS/c1-10-26-18(19-20(24)25-5-6-28(10)19)13-3-2-4-14(17(13)23)27-30-15-8-12(21)7-11(9-29)16(15)22/h2-8,27,29H,9H2,1H3,(H2,24,25).
What are the key properties of [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol?
[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol has a molecular weight of 431.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-difluorophenyl]methanol is sourced from PubChem (CID 172620932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).