1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone

C24H22F3N3OS — CID 3888547

IUPAC1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
SMILESNc1c(C(=O)C23CC4CC(CC(C4)C2)C3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12
InChIInChI=1S/C24H22F3N3OS/c25-24(26,27)16-8-17(15-1-3-29-4-2-15)30-22-18(16)19(28)20(32-22)21(31)23-9-12-5-13(10-23)7-14(6-12)11-23/h1-4,8,12-14H,5-7,9-11,28H2
InChIKeyRTGKXNLIXHUOEK-UHFFFAOYSA-N
MW457.52 g/mol
LogP6.36
Rot. Bonds3

About 1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone

1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone (PubChem CID 3888547) has the molecular formula C24H22F3N3OS and a molecular weight of 457.52 g/mol. Its IUPAC name is 1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
PubChem CID3888547
Molecular FormulaC24H22F3N3OS
Molecular Weight457.52 g/mol
Exact Mass457.14
IUPAC Name1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
SMILESNc1c(C(=O)C23CC4CC(CC(C4)C2)C3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12
InChIInChI=1S/C24H22F3N3OS/c25-24(26,27)16-8-17(15-1-3-29-4-2-15)30-22-18(16)19(28)20(32-22)21(31)23-9-12-5-13(10-23)7-14(6-12)11-23/h1-4,8,12-14H,5-7,9-11,28H2
InChIKeyRTGKXNLIXHUOEK-UHFFFAOYSA-N
XLogP6.36
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone?
The IUPAC name of 1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone (CID 3888547) is 1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone.
What is the SMILES notation for 1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone?
The canonical SMILES for 1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone is Nc1c(C(=O)C23CC4CC(CC(C4)C2)C3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12.
What is the InChIKey of 1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone?
The InChIKey is RTGKXNLIXHUOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3OS/c25-24(26,27)16-8-17(15-1-3-29-4-2-15)30-22-18(16)19(28)20(32-22)21(31)23-9-12-5-13(10-23)7-14(6-12)11-23/h1-4,8,12-14H,5-7,9-11,28H2.
What are the key properties of 1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone?
1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone has a molecular weight of 457.52 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone is sourced from PubChem (CID 3888547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).