tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C30H32F3N5O4S — CID 147499334

About tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 147499334) has the molecular formula C30H32F3N5O4S and a molecular weight of 615.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 147499334
• Molecular Formula: C30H32F3N5O4S
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.21
• IUPAC Name: tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: COc1ccc(-c2cc3c(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c(C(F)(F)F)c4)c(CO)cnc3s2)cn1
• InChI: InChI=1S/C30H32F3N5O4S/c1-29(2,3)42-28(40)38-11-9-37(10-12-38)23-7-6-20(13-22(23)30(31,32)33)36-26-19(17-39)16-35-27-21(26)14-24(43-27)18-5-8-25(41-4)34-15-18/h5-8,13-16,39H,9-12,17H2,1-4H3,(H,35,36)
• InChIKey: FHCHAAUASIXWBQ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 147499334) is tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is COc1ccc(-c2cc3c(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c(C(F)(F)F)c4)c(CO)cnc3s2)cn1.

What is the InChIKey of tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is FHCHAAUASIXWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O4S/c1-29(2,3)42-28(40)38-11-9-37(10-12-38)23-7-6-20(13-22(23)30(31,32)33)36-26-19(17-39)16-35-27-21(26)14-24(43-27)18-5-8-25(41-4)34-15-18/h5-8,13-16,39H,9-12,17H2,1-4H3,(H,35,36).

What are the key properties of tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 615.68 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[5-(hydroxymethyl)-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 147499334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).