[4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C29H31F3N6O2S — CID 58886246

About [4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 58886246) has the molecular formula C29H31F3N6O2S and a molecular weight of 584.67 g/mol. Its IUPAC name is [4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 58886246
• Molecular Formula: C29H31F3N6O2S
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.22
• IUPAC Name: [4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• SMILES: Cn1nc(C(F)(F)F)c2cc(COc3cc(-c4ccc(C(=O)N5CCC(N6CCCC6)CC5)cc4)cnc3N)sc21
• InChI: InChI=1S/C29H31F3N6O2S/c1-36-28-23(25(35-36)29(30,31)32)15-22(41-28)17-40-24-14-20(16-34-26(24)33)18-4-6-19(7-5-18)27(39)38-12-8-21(9-13-38)37-10-2-3-11-37/h4-7,14-16,21H,2-3,8-13,17H2,1H3,(H2,33,34)
• InChIKey: YRNVEMJLDMXNGE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 89.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 58886246) is [4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cn1nc(C(F)(F)F)c2cc(COc3cc(-c4ccc(C(=O)N5CCC(N6CCCC6)CC5)cc4)cnc3N)sc21.

What is the InChIKey of [4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is YRNVEMJLDMXNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2S/c1-36-28-23(25(35-36)29(30,31)32)15-22(41-28)17-40-24-14-20(16-34-26(24)33)18-4-6-19(7-5-18)27(39)38-12-8-21(9-13-38)37-10-2-3-11-37/h4-7,14-16,21H,2-3,8-13,17H2,1H3,(H2,33,34).

What are the key properties of [4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

[4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 584.67 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58886246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).