3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide

C22H22F3N5O2S — CID 137480679

About 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 137480679) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 137480679
• Molecular Formula: C22H22F3N5O2S
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.14
• IUPAC Name: 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc2c(N)c(C(=O)N[C@H]3COc4c(F)c(N5CCNCC5)c(F)c(F)c4C3)sc2n1
• InChI: InChI=1S/C22H22F3N5O2S/c1-10-2-3-12-17(26)20(33-22(12)28-10)21(31)29-11-8-13-14(23)15(24)18(16(25)19(13)32-9-11)30-6-4-27-5-7-30/h2-3,11,27H,4-9,26H2,1H3,(H,29,31)/t11-/m1/s1
• InChIKey: VYGQQPSNALZLHC-LLVKDONJSA-N
• XLogP: 2.75
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 137480679) is 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4c(F)c(N5CCNCC5)c(F)c(F)c4C3)sc2n1.

What is the InChIKey of 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is VYGQQPSNALZLHC-LLVKDONJSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c1-10-2-3-12-17(26)20(33-22(12)28-10)21(31)29-11-8-13-14(23)15(24)18(16(25)19(13)32-9-11)30-6-4-27-5-7-30/h2-3,11,27H,4-9,26H2,1H3,(H,29,31)/t11-/m1/s1.

What are the key properties of 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide?

3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 137480679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).