6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid

C31H26FN5O3S — CID 134431146

About 6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid

6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid (PubChem CID 134431146) has the molecular formula C31H26FN5O3S and a molecular weight of 567.65 g/mol. Its IUPAC name is 6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid
• PubChem CID: 134431146
• Molecular Formula: C31H26FN5O3S
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.17
• IUPAC Name: 6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid
• SMILES: CC1c2ccsc2CCN1C(=O)c1cc(C2(C)CC2)n2nc(-c3ccc(-c4ccc(C(=O)O)cn4)cc3F)cc2n1
• InChI: InChI=1S/C31H26FN5O3S/c1-17-20-8-12-41-26(20)7-11-36(17)29(38)25-14-27(31(2)9-10-31)37-28(34-25)15-24(35-37)21-5-3-18(13-22(21)32)23-6-4-19(16-33-23)30(39)40/h3-6,8,12-17H,7,9-11H2,1-2H3,(H,39,40)
• InChIKey: BDOVQNYJFJNPBD-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid (CID 134431146) is 6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid is CC1c2ccsc2CCN1C(=O)c1cc(C2(C)CC2)n2nc(-c3ccc(-c4ccc(C(=O)O)cn4)cc3F)cc2n1.

What is the InChIKey of 6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid?

The InChIKey is BDOVQNYJFJNPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O3S/c1-17-20-8-12-41-26(20)7-11-36(17)29(38)25-14-27(31(2)9-10-31)37-28(34-25)15-24(35-37)21-5-3-18(13-22(21)32)23-6-4-19(16-33-23)30(39)40/h3-6,8,12-17H,7,9-11H2,1-2H3,(H,39,40).

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

6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 567.65 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134431146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).