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

C23H24F3N5O2S — CID 167224667

About 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 167224667) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 167224667
• Molecular Formula: C23H24F3N5O2S
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.16
• IUPAC Name: 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-(4-methylpiperazin-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(N5CCN(C)CC5)c(F)c(F)c4C3)sc2n1
• InChI: InChI=1S/C23H24F3N5O2S/c1-11-3-4-13-18(27)21(34-23(13)28-11)22(32)29-12-9-14-15(24)16(25)19(17(26)20(14)33-10-12)31-7-5-30(2)6-8-31/h3-4,12H,5-10,27H2,1-2H3,(H,29,32)/t12-/m1/s1
• InChIKey: YNKIRNMFWFMBDX-GFCCVEGCSA-N
• XLogP: 3.09
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 167224667) is 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-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(N5CCN(C)CC5)c(F)c(F)c4C3)sc2n1.

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

The InChIKey is YNKIRNMFWFMBDX-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-11-3-4-13-18(27)21(34-23(13)28-11)22(32)29-12-9-14-15(24)16(25)19(17(26)20(14)33-10-12)31-7-5-30(2)6-8-31/h3-4,12H,5-10,27H2,1-2H3,(H,29,32)/t12-/m1/s1.

What are the key properties of 3-amino-6-methyl-N-[(3R)-5,6,8-trifluoro-7-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 167224667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).