[(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate

C32H37F2N5O5 — CID 175091952

About [(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate

[(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate (PubChem CID 175091952) has the molecular formula C32H37F2N5O5 and a molecular weight of 609.67 g/mol. Its IUPAC name is [(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate.

Molecular Properties

• Compound Name: [(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate
• PubChem CID: 175091952
• Molecular Formula: C32H37F2N5O5
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.28
• IUPAC Name: [(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate
• SMILES: CCCCCC(C)C(=O)O[C@]12C[C@@H](CN1)N(c1cc(CO)c(F)cc1NC(=O)c1ccnc(-c3c(F)cccc3OC)n1)C2
• InChI: InChI=1S/C32H37F2N5O5/c1-4-5-6-8-19(2)31(42)44-32-15-21(16-36-32)39(18-32)26-13-20(17-40)23(34)14-25(26)38-30(41)24-11-12-35-29(37-24)28-22(33)9-7-10-27(28)43-3/h7,9-14,19,21,36,40H,4-6,8,15-18H2,1-3H3,(H,38,41)/t19?,21-,32-/m0/s1
• InChIKey: ODBCXGIFTJDQSN-GJVXFQRRSA-N
• XLogP: 4.81
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate?

The IUPAC name of [(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate (CID 175091952) is [(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate.

What is the SMILES notation for [(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate?

The canonical SMILES for [(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate is CCCCCC(C)C(=O)O[C@]12C[C@@H](CN1)N(c1cc(CO)c(F)cc1NC(=O)c1ccnc(-c3c(F)cccc3OC)n1)C2.

What is the InChIKey of [(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate?

The InChIKey is ODBCXGIFTJDQSN-GJVXFQRRSA-N. The full InChI is InChI=1S/C32H37F2N5O5/c1-4-5-6-8-19(2)31(42)44-32-15-21(16-36-32)39(18-32)26-13-20(17-40)23(34)14-25(26)38-30(41)24-11-12-35-29(37-24)28-22(33)9-7-10-27(28)43-3/h7,9-14,19,21,36,40H,4-6,8,15-18H2,1-3H3,(H,38,41)/t19?,21-,32-/m0/s1.

What are the key properties of [(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate?

[(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate has a molecular weight of 609.67 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate is sourced from PubChem (CID 175091952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).