N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide

About N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide

N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide (PubChem CID 158480347) has the molecular formula C37H39F2N7O4 and a molecular weight of 683.76 g/mol. Its IUPAC name is N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide.

Molecular Properties

Compound Name	N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide
PubChem CID	158480347
Molecular Formula	C37H39F2N7O4
Molecular Weight	683.76 g/mol
Exact Mass	683.30
IUPAC Name	N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide
SMILES	CC(C)N1CCn2c(CNC(=O)CCCCCCc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)cc(=O)c(OCc3ccccc3)c2C1=O
InChI	InChI=1S/C37H39F2N7O4/c1-23(2)45-16-17-46-26(19-31(47)35(34(46)37(45)49)50-22-24-10-6-5-7-11-24)20-40-32(48)13-9-4-3-8-12-30-28(39)21-41-36(42-30)33-27-18-25(38)14-15-29(27)43-44-33/h5-7,10-11,14-15,18-19,21,23H,3-4,8-9,12-13,16-17,20,22H2,1-2H3,(H,40,48)(H,43,44)
InChIKey	OEMRNVQKKXAYBB-UHFFFAOYSA-N
XLogP	5.71
TPSA	135.10 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.76
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide?

The IUPAC name of N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide (CID 158480347) is N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide.

What is the SMILES notation for N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide?

The canonical SMILES for N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide is CC(C)N1CCn2c(CNC(=O)CCCCCCc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)cc(=O)c(OCc3ccccc3)c2C1=O.

What is the InChIKey of N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide?

The InChIKey is OEMRNVQKKXAYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N7O4/c1-23(2)45-16-17-46-26(19-31(47)35(34(46)37(45)49)50-22-24-10-6-5-7-11-24)20-40-32(48)13-9-4-3-8-12-30-28(39)21-41-36(42-30)33-27-18-25(38)14-15-29(27)43-44-33/h5-7,10-11,14-15,18-19,21,23H,3-4,8-9,12-13,16-17,20,22H2,1-2H3,(H,40,48)(H,43,44).

What are the key properties of N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide?

N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide has a molecular weight of 683.76 g/mol, XLogP of 5.71, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanamide is sourced from PubChem (CID 158480347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).