[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate

C38H40F2N8O5 — CID 144993761

About [1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate

[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate (PubChem CID 144993761) has the molecular formula C38H40F2N8O5 and a molecular weight of 726.79 g/mol. Its IUPAC name is [1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate.

Molecular Properties

• Compound Name: [1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate
• PubChem CID: 144993761
• Molecular Formula: C38H40F2N8O5
• Molecular Weight: 726.79 g/mol
• Exact Mass: 726.31
• IUPAC Name: [1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate
• SMILES: CCC(Nc1nc(-c2n[nH]c3ccc(F)cc23)ncc1F)C(=O)OCC1(NCc2cc(=O)c(OCc3ccccc3)c3n2CCN(C(C)C)C3=O)CC1
• InChI: InChI=1S/C38H40F2N8O5/c1-4-28(43-34-27(40)19-41-35(44-34)31-26-16-24(39)10-11-29(26)45-46-31)37(51)53-21-38(12-13-38)42-18-25-17-30(49)33(52-20-23-8-6-5-7-9-23)32-36(50)47(22(2)3)14-15-48(25)32/h5-11,16-17,19,22,28,42H,4,12-15,18,20-21H2,1-3H3,(H,45,46)(H,41,43,44)
• InChIKey: XZQSXIVTNFRKPV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 156.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.79
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate?

The IUPAC name of [1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate (CID 144993761) is [1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate.

What is the SMILES notation for [1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate?

The canonical SMILES for [1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate is CCC(Nc1nc(-c2n[nH]c3ccc(F)cc23)ncc1F)C(=O)OCC1(NCc2cc(=O)c(OCc3ccccc3)c3n2CCN(C(C)C)C3=O)CC1.

What is the InChIKey of [1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate?

The InChIKey is XZQSXIVTNFRKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N8O5/c1-4-28(43-34-27(40)19-41-35(44-34)31-26-16-24(39)10-11-29(26)45-46-31)37(51)53-21-38(12-13-38)42-18-25-17-30(49)33(52-20-23-8-6-5-7-9-23)32-36(50)47(22(2)3)14-15-48(25)32/h5-11,16-17,19,22,28,42H,4,12-15,18,20-21H2,1-3H3,(H,45,46)(H,41,43,44).

What are the key properties of [1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate?

[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate has a molecular weight of 726.79 g/mol, XLogP of 4.96, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]cyclopropyl]methyl 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]butanoate is sourced from PubChem (CID 144993761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).