2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile

C22H20F2N6OS — CID 171489132

IUPAC2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
SMILESN#Cc1c(N)cccc1N1CCC2=C(SC(c3ccc(N4CCC(F)C4)nc3F)N2)C1=O
InChIInChI=1S/C22H20F2N6OS/c23-12-6-8-29(11-12)18-5-4-13(20(24)28-18)21-27-16-7-9-30(22(31)19(16)32-21)17-3-1-2-15(26)14(17)10-25/h1-5,12,21,27H,6-9,11,26H2
InChIKeyFVSUKFVMOLAMOQ-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.21
Rot. Bonds3

About 2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile

2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile (PubChem CID 171489132) has the molecular formula C22H20F2N6OS and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
PubChem CID171489132
Molecular FormulaC22H20F2N6OS
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
SMILESN#Cc1c(N)cccc1N1CCC2=C(SC(c3ccc(N4CCC(F)C4)nc3F)N2)C1=O
InChIInChI=1S/C22H20F2N6OS/c23-12-6-8-29(11-12)18-5-4-13(20(24)28-18)21-27-16-7-9-30(22(31)19(16)32-21)17-3-1-2-15(26)14(17)10-25/h1-5,12,21,27H,6-9,11,26H2
InChIKeyFVSUKFVMOLAMOQ-UHFFFAOYSA-N
XLogP3.21
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-5-[[[6-[[2-(5-fluoro-2,3-dihydroindol-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 58796448
(2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58796664
2-cyano-2-[5-[[[6-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 70918599
2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-(5-fluoro-2,3-dihydroindol-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 70918637
5-(3-amino-2-fluorophenyl)-1-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475103
2-Amino-5-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
CID 166475108
2-[2-[6-(3-Fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
CID 166475112
2-Amino-4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
CID 166475177
5-(3-Amino-4-fluorophenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475193
1-(3-Amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one
CID 166475226
5-(3-Amino-4-fluorophenyl)-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475236
(2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile
CID 166475255

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile?
The IUPAC name of 2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile (CID 171489132) is 2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile.
What is the SMILES notation for 2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile?
The canonical SMILES for 2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile is N#Cc1c(N)cccc1N1CCC2=C(SC(c3ccc(N4CCC(F)C4)nc3F)N2)C1=O.
What is the InChIKey of 2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile?
The InChIKey is FVSUKFVMOLAMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6OS/c23-12-6-8-29(11-12)18-5-4-13(20(24)28-18)21-27-16-7-9-30(22(31)19(16)32-21)17-3-1-2-15(26)14(17)10-25/h1-5,12,21,27H,6-9,11,26H2.
What are the key properties of 2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile?
2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile has a molecular weight of 454.51 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 171489132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).