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

C31H35FN6O3 — CID 134430950

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

ethyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-N-methylanilino]pyridine-3-carboxylate (PubChem CID 134430950) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is ethyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-N-methylanilino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-N-methylanilino]pyridine-3-carboxylate
• PubChem CID: 134430950
• Molecular Formula: C31H35FN6O3
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.28
• IUPAC Name: ethyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-N-methylanilino]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(N(C)c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(CC)n4n3)c(F)c2)nc1
• InChI: InChI=1S/C31H35FN6O3/c1-5-22-17-27(30(39)37-15-9-7-8-10-20(37)3)34-29-18-26(35-38(22)29)24-13-12-23(16-25(24)32)36(4)28-14-11-21(19-33-28)31(40)41-6-2/h11-14,16-20H,5-10,15H2,1-4H3/t20-/m1/s1
• InChIKey: UAYHMMCRVKLCJP-HXUWFJFHSA-N
• XLogP: 5.84
• TPSA: 92.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-N-methylanilino]pyridine-3-carboxylate (CID 134430950) is ethyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-N-methylanilino]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-N-methylanilino]pyridine-3-carboxylate is CCOC(=O)c1ccc(N(C)c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(CC)n4n3)c(F)c2)nc1.

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

The InChIKey is UAYHMMCRVKLCJP-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-5-22-17-27(30(39)37-15-9-7-8-10-20(37)3)34-29-18-26(35-38(22)29)24-13-12-23(16-25(24)32)36(4)28-14-11-21(19-33-28)31(40)41-6-2/h11-14,16-20H,5-10,15H2,1-4H3/t20-/m1/s1.

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

ethyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-N-methylanilino]pyridine-3-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-N-methylanilino]pyridine-3-carboxylate is sourced from PubChem (CID 134430950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).