ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate

C33H30FN5O3 — CID 134430822

About ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate

ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate (PubChem CID 134430822) has the molecular formula C33H30FN5O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate
• PubChem CID: 134430822
• Molecular Formula: C33H30FN5O3
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.23
• IUPAC Name: ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(-c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(CC)n4n3)c(F)c2)nc1
• InChI: InChI=1S/C33H30FN5O3/c1-4-24-17-30(32(40)38-15-14-21-8-6-7-9-25(21)20(38)3)36-31-18-29(37-39(24)31)26-12-10-22(16-27(26)34)28-13-11-23(19-35-28)33(41)42-5-2/h6-13,16-20H,4-5,14-15H2,1-3H3/t20-/m1/s1
• InChIKey: NDOIXMKFFOFPQZ-HXUWFJFHSA-N
• XLogP: 6.10
• TPSA: 89.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate (CID 134430822) is ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(CC)n4n3)c(F)c2)nc1.

What is the InChIKey of ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate?

The InChIKey is NDOIXMKFFOFPQZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H30FN5O3/c1-4-24-17-30(32(40)38-15-14-21-8-6-7-9-25(21)20(38)3)36-31-18-29(37-39(24)31)26-12-10-22(16-27(26)34)28-13-11-23(19-35-28)33(41)42-5-2/h6-13,16-20H,4-5,14-15H2,1-3H3/t20-/m1/s1.

What are the key properties of ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate?

ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate has a molecular weight of 563.63 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate is sourced from PubChem (CID 134430822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).