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

C23H22F2N6OS — CID 171489131

IUPAC2-amino-6-[2-[2-fluoro-6-[(3R)-3-fluoropiperidin-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[C@@H](F)C4)nc3F)N2)C1=O
InChIInChI=1S/C23H22F2N6OS/c24-13-3-2-9-30(12-13)19-7-6-14(21(25)29-19)22-28-17-8-10-31(23(32)20(17)33-22)18-5-1-4-16(27)15(18)11-26/h1,4-7,13,22,28H,2-3,8-10,12,27H2/t13-,22?/m1/s1
InChIKeyAOSFTSZNPZGSEU-BXWDTWGJSA-N
MW468.53 g/mol
LogP3.60
Rot. Bonds3

About 2-amino-6-[2-[2-fluoro-6-[(3R)-3-fluoropiperidin-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-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile (PubChem CID 171489131) has the molecular formula C23H22F2N6OS and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-amino-6-[2-[2-fluoro-6-[(3R)-3-fluoropiperidin-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-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
PubChem CID171489131
Molecular FormulaC23H22F2N6OS
Molecular Weight468.53 g/mol
Exact Mass468.15
IUPAC Name2-amino-6-[2-[2-fluoro-6-[(3R)-3-fluoropiperidin-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[C@@H](F)C4)nc3F)N2)C1=O
InChIInChI=1S/C23H22F2N6OS/c24-13-3-2-9-30(12-13)19-7-6-14(21(25)29-19)22-28-17-8-10-31(23(32)20(17)33-22)18-5-1-4-16(27)15(18)11-26/h1,4-7,13,22,28H,2-3,8-10,12,27H2/t13-,22?/m1/s1
InChIKeyAOSFTSZNPZGSEU-BXWDTWGJSA-N
XLogP3.60
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.60
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'}

Analyze 2-amino-6-[2-[2-fluoro-6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile with MolForge

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Related Compounds

CID 166475103
CID 166475103
CID 166475108
CID 166475108
CID 166475112
CID 166475112
CID 166475193
CID 166475193
CID 166475226
CID 166475226
CID 166475236
CID 166475236
CID 166475276
CID 166475276
CID 169560500
CID 169560500
CID 171489005
CID 171489005
CID 171489015
CID 171489015
CID 171489023
CID 171489023
CID 171489029
CID 171489029

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-[2-fluoro-6-[(3R)-3-fluoropiperidin-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-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile (CID 171489131) is 2-amino-6-[2-[2-fluoro-6-[(3R)-3-fluoropiperidin-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-[(3R)-3-fluoropiperidin-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-[(3R)-3-fluoropiperidin-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[C@@H](F)C4)nc3F)N2)C1=O.
What is the InChIKey of 2-amino-6-[2-[2-fluoro-6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile?
The InChIKey is AOSFTSZNPZGSEU-BXWDTWGJSA-N. The full InChI is InChI=1S/C23H22F2N6OS/c24-13-3-2-9-30(12-13)19-7-6-14(21(25)29-19)22-28-17-8-10-31(23(32)20(17)33-22)18-5-1-4-16(27)15(18)11-26/h1,4-7,13,22,28H,2-3,8-10,12,27H2/t13-,22?/m1/s1.
What are the key properties of 2-amino-6-[2-[2-fluoro-6-[(3R)-3-fluoropiperidin-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-[(3R)-3-fluoropiperidin-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 468.53 g/mol, XLogP of 3.60, 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-[(3R)-3-fluoropiperidin-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 171489131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).