methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate

C33H33FN4O4S — CID 145178421

About methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate

methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate (PubChem CID 145178421) has the molecular formula C33H33FN4O4S and a molecular weight of 600.72 g/mol. Its IUPAC name is methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate
• PubChem CID: 145178421
• Molecular Formula: C33H33FN4O4S
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.22
• IUPAC Name: methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate
• SMILES: CCCC1CC1(C)c1cc(C(=O)N2CCc3sccc3C2C)nc2cc(-c3ccc4c(c3F)OCC(C(=O)OC)=C4)nn12
• InChI: InChI=1S/C33H33FN4O4S/c1-5-6-21-16-33(21,3)27-14-25(31(39)37-11-9-26-22(18(37)2)10-12-43-26)35-28-15-24(36-38(27)28)23-8-7-19-13-20(32(40)41-4)17-42-30(19)29(23)34/h7-8,10,12-15,18,21H,5-6,9,11,16-17H2,1-4H3
• InChIKey: HNKVZWUWTXNLNY-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 86.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate?

The IUPAC name of methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate (CID 145178421) is methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate.

What is the SMILES notation for methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate?

The canonical SMILES for methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate is CCCC1CC1(C)c1cc(C(=O)N2CCc3sccc3C2C)nc2cc(-c3ccc4c(c3F)OCC(C(=O)OC)=C4)nn12.

What is the InChIKey of methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate?

The InChIKey is HNKVZWUWTXNLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4S/c1-5-6-21-16-33(21,3)27-14-25(31(39)37-11-9-26-22(18(37)2)10-12-43-26)35-28-15-24(36-38(27)28)23-8-7-19-13-20(32(40)41-4)17-42-30(19)29(23)34/h7-8,10,12-15,18,21H,5-6,9,11,16-17H2,1-4H3.

What are the key properties of methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate?

methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate has a molecular weight of 600.72 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-fluoro-7-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7-(1-methyl-2-propylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2H-chromene-3-carboxylate is sourced from PubChem (CID 145178421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).