methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate

C29H27FN4O3S — CID 154992197

About methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate

methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate (PubChem CID 154992197) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
• PubChem CID: 154992197
• Molecular Formula: C29H27FN4O3S
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.18
• IUPAC Name: methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1C[C@@H]1c1ccc(-c2cc3nc(C(=O)N4CCc5sccc5C4C)cc(C4CC4)n3n2)c(F)c1
• InChI: InChI=1S/C29H27FN4O3S/c1-15-18-8-10-38-26(18)7-9-33(15)28(35)24-13-25(16-3-4-16)34-27(31-24)14-23(32-34)19-6-5-17(11-22(19)30)20-12-21(20)29(36)37-2/h5-6,8,10-11,13-16,20-21H,3-4,7,9,12H2,1-2H3/t15?,20-,21?/m1/s1
• InChIKey: OJCZAHZDZXTBSP-VZDHWGDASA-N
• XLogP: 5.51
• TPSA: 76.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate (CID 154992197) is methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate is COC(=O)C1C[C@@H]1c1ccc(-c2cc3nc(C(=O)N4CCc5sccc5C4C)cc(C4CC4)n3n2)c(F)c1.

What is the InChIKey of methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?

The InChIKey is OJCZAHZDZXTBSP-VZDHWGDASA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-15-18-8-10-38-26(18)7-9-33(15)28(35)24-13-25(16-3-4-16)34-27(31-24)14-23(32-34)19-6-5-17(11-22(19)30)20-12-21(20)29(36)37-2/h5-6,8,10-11,13-16,20-21H,3-4,7,9,12H2,1-2H3/t15?,20-,21?/m1/s1.

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

methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 154992197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).