(4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine

C20H17F2N3S — CID 118281857

IUPAC(4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3cc(C#Cc4cccnc4F)ccc3F)CCC[C@H]2CS1
InChIInChI=1S/C20H17F2N3S/c21-17-8-6-13(5-7-14-3-2-10-24-18(14)22)11-16(17)20-9-1-4-15(20)12-26-19(23)25-20/h2-3,6,8,10-11,15H,1,4,9,12H2,(H2,23,25)/t15-,20?/m0/s1
InChIKeyFOGOWCVWSCUFSN-OOJLDXBWSA-N
MW369.44 g/mol
LogP3.82
Rot. Bonds1

About (4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine

(4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine (PubChem CID 118281857) has the molecular formula C20H17F2N3S and a molecular weight of 369.44 g/mol. Its IUPAC name is (4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
PubChem CID118281857
Molecular FormulaC20H17F2N3S
Molecular Weight369.44 g/mol
Exact Mass369.11
IUPAC Name(4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3cc(C#Cc4cccnc4F)ccc3F)CCC[C@H]2CS1
InChIInChI=1S/C20H17F2N3S/c21-17-8-6-13(5-7-14-3-2-10-24-18(14)22)11-16(17)20-9-1-4-15(20)12-26-19(23)25-20/h2-3,6,8,10-11,15H,1,4,9,12H2,(H2,23,25)/t15-,20?/m0/s1
InChIKeyFOGOWCVWSCUFSN-OOJLDXBWSA-N
XLogP3.82
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine?
The IUPAC name of (4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine (CID 118281857) is (4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine is NC1=NC2(c3cc(C#Cc4cccnc4F)ccc3F)CCC[C@H]2CS1.
What is the InChIKey of (4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine?
The InChIKey is FOGOWCVWSCUFSN-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H17F2N3S/c21-17-8-6-13(5-7-14-3-2-10-24-18(14)22)11-16(17)20-9-1-4-15(20)12-26-19(23)25-20/h2-3,6,8,10-11,15H,1,4,9,12H2,(H2,23,25)/t15-,20?/m0/s1.
What are the key properties of (4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine?
(4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine has a molecular weight of 369.44 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine is sourced from PubChem (CID 118281857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).