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

C37H37F2N7O4 — CID 157167888

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

3-cyclopropyl-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]butanamide (PubChem CID 157167888) has the molecular formula C37H37F2N7O4 and a molecular weight of 681.74 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]butanamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]butanamide
• PubChem CID: 157167888
• Molecular Formula: C37H37F2N7O4
• Molecular Weight: 681.74 g/mol
• Exact Mass: 681.29
• IUPAC Name: 3-cyclopropyl-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]butanamide
• SMILES: CC(C)N1CCn2c(CNC(=O)CC(Cc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)C3CC3)cc(=O)c(OCc3ccccc3)c2C1=O
• InChI: InChI=1S/C37H37F2N7O4/c1-21(2)45-12-13-46-26(17-31(47)35(34(46)37(45)49)50-20-22-6-4-3-5-7-22)18-40-32(48)15-24(23-8-9-23)14-30-28(39)19-41-36(42-30)33-27-16-25(38)10-11-29(27)43-44-33/h3-7,10-11,16-17,19,21,23-24H,8-9,12-15,18,20H2,1-2H3,(H,40,48)(H,43,44)
• InChIKey: YSTQHUFFGBOIMC-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 135.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.74
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-cyclopropyl-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]butanamide (CID 157167888) is 3-cyclopropyl-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]butanamide.

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

The canonical SMILES for 3-cyclopropyl-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]butanamide is CC(C)N1CCn2c(CNC(=O)CC(Cc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)C3CC3)cc(=O)c(OCc3ccccc3)c2C1=O.

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

The InChIKey is YSTQHUFFGBOIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N7O4/c1-21(2)45-12-13-46-26(17-31(47)35(34(46)37(45)49)50-20-22-6-4-3-5-7-22)18-40-32(48)15-24(23-8-9-23)14-30-28(39)19-41-36(42-30)33-27-16-25(38)10-11-29(27)43-44-33/h3-7,10-11,16-17,19,21,23-24H,8-9,12-15,18,20H2,1-2H3,(H,40,48)(H,43,44).

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

3-cyclopropyl-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]butanamide has a molecular weight of 681.74 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]butanamide is sourced from PubChem (CID 157167888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).