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

C30H38FN5O3 — CID 134430902

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

ethyl (3S)-1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylate (PubChem CID 134430902) has the molecular formula C30H38FN5O3 and a molecular weight of 535.66 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylate
• PubChem CID: 134430902
• Molecular Formula: C30H38FN5O3
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.30
• IUPAC Name: ethyl (3S)-1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(CC)n4n3)c(F)c2)C1
• InChI: InChI=1S/C30H38FN5O3/c1-4-22-17-27(29(37)35-15-8-6-7-10-20(35)3)32-28-18-26(33-36(22)28)24-13-12-23(16-25(24)31)34-14-9-11-21(19-34)30(38)39-5-2/h12-13,16-18,20-21H,4-11,14-15,19H2,1-3H3/t20-,21+/m1/s1
• InChIKey: ZEQMAXOAGAKCOO-RTWAWAEBSA-N
• XLogP: 5.28
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylate (CID 134430902) is ethyl (3S)-1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(CC)n4n3)c(F)c2)C1.

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

The InChIKey is ZEQMAXOAGAKCOO-RTWAWAEBSA-N. The full InChI is InChI=1S/C30H38FN5O3/c1-4-22-17-27(29(37)35-15-8-6-7-10-20(35)3)32-28-18-26(33-36(22)28)24-13-12-23(16-25(24)31)34-14-9-11-21(19-34)30(38)39-5-2/h12-13,16-18,20-21H,4-11,14-15,19H2,1-3H3/t20-,21+/m1/s1.

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

ethyl (3S)-1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylate has a molecular weight of 535.66 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylate is sourced from PubChem (CID 134430902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).