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

C28H30FN5O3S — CID 134430931

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

ethyl 2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-1,3-thiazole-5-carboxylate (PubChem CID 134430931) has the molecular formula C28H30FN5O3S and a molecular weight of 535.65 g/mol. Its IUPAC name is ethyl 2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-1,3-thiazole-5-carboxylate
• PubChem CID: 134430931
• Molecular Formula: C28H30FN5O3S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.21
• IUPAC Name: ethyl 2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1cnc(-c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(CC)n4n3)c(F)c2)s1
• InChI: InChI=1S/C28H30FN5O3S/c1-4-19-14-23(27(35)33-12-8-6-7-9-17(33)3)31-25-15-22(32-34(19)25)20-11-10-18(13-21(20)29)26-30-16-24(38-26)28(36)37-5-2/h10-11,13-17H,4-9,12H2,1-3H3/t17-/m1/s1
• InChIKey: OLAPTAUBPCMMDO-QGZVFWFLSA-N
• XLogP: 5.80
• TPSA: 89.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-1,3-thiazole-5-carboxylate (CID 134430931) is ethyl 2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(CC)n4n3)c(F)c2)s1.

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

The InChIKey is OLAPTAUBPCMMDO-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H30FN5O3S/c1-4-19-14-23(27(35)33-12-8-6-7-9-17(33)3)31-25-15-22(32-34(19)25)20-11-10-18(13-21(20)29)26-30-16-24(38-26)28(36)37-5-2/h10-11,13-17H,4-9,12H2,1-3H3/t17-/m1/s1.

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

ethyl 2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 134430931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).