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

C23H23FN6S — CID 166475177

IUPAC2-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
SMILESC=C1C2=C(CCN1c1ccc(C#N)c(N)c1)NC(c1ccc(N3CCC(F)C3)nc1)S2
InChIInChI=1S/C23H23FN6S/c1-14-22-20(7-9-30(14)18-4-2-15(11-25)19(26)10-18)28-23(31-22)16-3-5-21(27-12-16)29-8-6-17(24)13-29/h2-5,10,12,17,23,28H,1,6-9,13,26H2
InChIKeyGUEGIMYJZJTHCK-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.05
Rot. Bonds3

About 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

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 (PubChem CID 166475177) has the molecular formula C23H23FN6S and a molecular weight of 434.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID166475177
Molecular FormulaC23H23FN6S
Molecular Weight434.54 g/mol
Exact Mass434.17
IUPAC Name2-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
SMILESC=C1C2=C(CCN1c1ccc(C#N)c(N)c1)NC(c1ccc(N3CCC(F)C3)nc1)S2
InChIInChI=1S/C23H23FN6S/c1-14-22-20(7-9-30(14)18-4-2-15(11-25)19(26)10-18)28-23(31-22)16-3-5-21(27-12-16)29-8-6-17(24)13-29/h2-5,10,12,17,23,28H,1,6-9,13,26H2
InChIKeyGUEGIMYJZJTHCK-UHFFFAOYSA-N
XLogP4.05
TPSA81.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,3-Dihydroindol-1-ylsulfonyl)ethylamino]pyridine-3-carbonitrile
CID 45817902
2-{[3-(2,3-dihydro-1H-indol-1-yl)propyl]amino}pyridine-3-carbonitrile
CID 34058875
4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline
CID 67571607
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-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile
CID 166475174
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
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
2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
CID 169560500
2-Amino-6-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-4-methylidene-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
CID 171489005
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C2=C(CCN1c1ccc(C#N)c(N)c1)NC(c1ccc(N3CCC(F)C3)nc1)S2.
What is the InChIKey of 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?
The InChIKey is GUEGIMYJZJTHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6S/c1-14-22-20(7-9-30(14)18-4-2-15(11-25)19(26)10-18)28-23(31-22)16-3-5-21(27-12-16)29-8-6-17(24)13-29/h2-5,10,12,17,23,28H,1,6-9,13,26H2.
What are the key properties of 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?
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 has a molecular weight of 434.54 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166475177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).