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

C29H30FN5O3 — CID 154599752

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

methyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate (PubChem CID 154599752) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is methyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate
• PubChem CID: 154599752
• Molecular Formula: C29H30FN5O3
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.23
• IUPAC Name: methyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate
• SMILES: CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(-c4ccc(C(=O)OC)cn4)cc3F)nn12
• InChI: InChI=1S/C29H30FN5O3/c1-4-21-15-26(28(36)34-13-7-5-6-8-18(34)2)32-27-16-25(33-35(21)27)22-11-9-19(14-23(22)30)24-12-10-20(17-31-24)29(37)38-3/h9-12,14-18H,4-8,13H2,1-3H3/t18-/m1/s1
• InChIKey: ZSQAVXUMZROTFN-GOSISDBHSA-N
• XLogP: 5.35
• TPSA: 89.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate (CID 154599752) is methyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate is CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(-c4ccc(C(=O)OC)cn4)cc3F)nn12.

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

The InChIKey is ZSQAVXUMZROTFN-GOSISDBHSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-4-21-15-26(28(36)34-13-7-5-6-8-18(34)2)32-27-16-25(33-35(21)27)22-11-9-19(14-23(22)30)24-12-10-20(17-31-24)29(37)38-3/h9-12,14-18H,4-8,13H2,1-3H3/t18-/m1/s1.

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

methyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate is sourced from PubChem (CID 154599752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).