[2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate

C25H28FN7O5 — CID 143754367

About [2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate

[2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate (PubChem CID 143754367) has the molecular formula C25H28FN7O5 and a molecular weight of 525.54 g/mol. Its IUPAC name is [2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate
• PubChem CID: 143754367
• Molecular Formula: C25H28FN7O5
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: [2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate
• SMILES: COc1cc(CNC(=O)c2cc(-c3nnn(C[C@@H]4CCN(C(=O)COC(C)=O)C4)n3)cc(C)n2)ccc1F
• InChI: InChI=1S/C25H28FN7O5/c1-15-8-19(10-21(28-15)25(36)27-11-17-4-5-20(26)22(9-17)37-3)24-29-31-33(30-24)13-18-6-7-32(12-18)23(35)14-38-16(2)34/h4-5,8-10,18H,6-7,11-14H2,1-3H3,(H,27,36)/t18-/m1/s1
• InChIKey: MZTAIHRGYSXMGC-GOSISDBHSA-N
• XLogP: 1.53
• TPSA: 141.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate (CID 143754367) is [2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate is COc1cc(CNC(=O)c2cc(-c3nnn(C[C@@H]4CCN(C(=O)COC(C)=O)C4)n3)cc(C)n2)ccc1F.

What is the InChIKey of [2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate?

The InChIKey is MZTAIHRGYSXMGC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28FN7O5/c1-15-8-19(10-21(28-15)25(36)27-11-17-4-5-20(26)22(9-17)37-3)24-29-31-33(30-24)13-18-6-7-32(12-18)23(35)14-38-16(2)34/h4-5,8-10,18H,6-7,11-14H2,1-3H3,(H,27,36)/t18-/m1/s1.

What are the key properties of [2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate?

[2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate has a molecular weight of 525.54 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 143754367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).