[1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate

C38H37F2N9O5 — CID 145228510

About [1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate

[1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate (PubChem CID 145228510) has the molecular formula C38H37F2N9O5 and a molecular weight of 737.77 g/mol. Its IUPAC name is [1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate.

Molecular Properties

• Compound Name: [1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate
• PubChem CID: 145228510
• Molecular Formula: C38H37F2N9O5
• Molecular Weight: 737.77 g/mol
• Exact Mass: 737.29
• IUPAC Name: [1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate
• SMILES: COCCN1C[C@]2(CC2NC(=O)Nc2c(C)c(-c3cnc(N4CC(OC(=O)c5ccccc5)C4)nc3)nn2-c2ccccc2)C(c2cc(F)nc(F)c2)O1
• InChI: InChI=1S/C38H37F2N9O5/c1-23-32(26-18-41-36(42-19-26)47-20-28(21-47)53-35(50)24-9-5-3-6-10-24)46-49(27-11-7-4-8-12-27)34(23)45-37(51)43-29-17-38(29)22-48(13-14-52-2)54-33(38)25-15-30(39)44-31(40)16-25/h3-12,15-16,18-19,28-29,33H,13-14,17,20-22H2,1-2H3,(H2,43,45,51)/t29?,33?,38-/m0/s1
• InChIKey: CFBPHVRLGZMVJU-IIGIXMSBSA-N
• XLogP: 4.87
• TPSA: 148.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.77
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate?

The IUPAC name of [1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate (CID 145228510) is [1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate.

What is the SMILES notation for [1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate?

The canonical SMILES for [1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate is COCCN1C[C@]2(CC2NC(=O)Nc2c(C)c(-c3cnc(N4CC(OC(=O)c5ccccc5)C4)nc3)nn2-c2ccccc2)C(c2cc(F)nc(F)c2)O1.

What is the InChIKey of [1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate?

The InChIKey is CFBPHVRLGZMVJU-IIGIXMSBSA-N. The full InChI is InChI=1S/C38H37F2N9O5/c1-23-32(26-18-41-36(42-19-26)47-20-28(21-47)53-35(50)24-9-5-3-6-10-24)46-49(27-11-7-4-8-12-27)34(23)45-37(51)43-29-17-38(29)22-48(13-14-52-2)54-33(38)25-15-30(39)44-31(40)16-25/h3-12,15-16,18-19,28-29,33H,13-14,17,20-22H2,1-2H3,(H2,43,45,51)/t29?,33?,38-/m0/s1.

What are the key properties of [1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate?

[1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate has a molecular weight of 737.77 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[5-[[(3S)-4-(2,6-difluoro-4-pyridinyl)-6-(2-methoxyethyl)-5-oxa-6-azaspiro[2.4]heptan-2-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate is sourced from PubChem (CID 145228510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).