methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate

C36H34FN5O4 — CID 154635428

About methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate

methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate (PubChem CID 154635428) has the molecular formula C36H34FN5O4 and a molecular weight of 619.70 g/mol. Its IUPAC name is methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate
• PubChem CID: 154635428
• Molecular Formula: C36H34FN5O4
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.26
• IUPAC Name: methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@H]1CCN(c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(-c5ccc(OC)cc5)n4n3)c(F)c2)C1
• InChI: InChI=1S/C36H34FN5O4/c1-22-28-7-5-4-6-23(28)15-17-41(22)35(43)32-19-33(24-8-11-27(45-2)12-9-24)42-34(38-32)20-31(39-42)29-13-10-26(18-30(29)37)40-16-14-25(21-40)36(44)46-3/h4-13,18-20,22,25H,14-17,21H2,1-3H3/t22-,25+/m1/s1
• InChIKey: VQSAGMINJLILOJ-RDGATRHJSA-N
• XLogP: 5.97
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate?

The IUPAC name of methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate (CID 154635428) is methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(-c5ccc(OC)cc5)n4n3)c(F)c2)C1.

What is the InChIKey of methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate?

The InChIKey is VQSAGMINJLILOJ-RDGATRHJSA-N. The full InChI is InChI=1S/C36H34FN5O4/c1-22-28-7-5-4-6-23(28)15-17-41(22)35(43)32-19-33(24-8-11-27(45-2)12-9-24)42-34(38-32)20-31(39-42)29-13-10-26(18-30(29)37)40-16-14-25(21-40)36(44)46-3/h4-13,18-20,22,25H,14-17,21H2,1-3H3/t22-,25+/m1/s1.

What are the key properties of methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate?

methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate has a molecular weight of 619.70 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 154635428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).