(5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide

C29H25F3N4OS — CID 89463651

About (5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide

(5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide (PubChem CID 89463651) has the molecular formula C29H25F3N4OS and a molecular weight of 534.61 g/mol. Its IUPAC name is (5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

• Compound Name: (5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide
• PubChem CID: 89463651
• Molecular Formula: C29H25F3N4OS
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.17
• IUPAC Name: (5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide
• SMILES: O=C(Nc1nc2cccnc2s1)C1CC2CCC1C/C2=C\c1cccc(Cc2ccc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C29H25F3N4OS/c30-29(31,32)22-8-9-23(34-16-22)13-18-4-1-3-17(11-18)12-21-14-20-7-6-19(21)15-24(20)26(37)36-28-35-25-5-2-10-33-27(25)38-28/h1-5,8-12,16,19-20,24H,6-7,13-15H2,(H,35,36,37)/b21-12+
• InChIKey: FNLWQBVEVRNHLD-CIAFOILYSA-N
• XLogP: 7.15
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide?

The IUPAC name of (5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide (CID 89463651) is (5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide.

What is the SMILES notation for (5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide?

The canonical SMILES for (5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide is O=C(Nc1nc2cccnc2s1)C1CC2CCC1C/C2=C\c1cccc(Cc2ccc(C(F)(F)F)cn2)c1.

What is the InChIKey of (5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide?

The InChIKey is FNLWQBVEVRNHLD-CIAFOILYSA-N. The full InChI is InChI=1S/C29H25F3N4OS/c30-29(31,32)22-8-9-23(34-16-22)13-18-4-1-3-17(11-18)12-21-14-20-7-6-19(21)15-24(20)26(37)36-28-35-25-5-2-10-33-27(25)38-28/h1-5,8-12,16,19-20,24H,6-7,13-15H2,(H,35,36,37)/b21-12+.

What are the key properties of (5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide?

(5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 89463651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).