methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

C31H42BrN5O2 — CID 178049787

About methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 178049787) has the molecular formula C31H42BrN5O2 and a molecular weight of 596.61 g/mol. Its IUPAC name is methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• PubChem CID: 178049787
• Molecular Formula: C31H42BrN5O2
• Molecular Weight: 596.61 g/mol
• Exact Mass: 595.25
• IUPAC Name: methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• SMILES: COC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(Br)cc(N2C(C)=CC(C)N2C)c1
• InChI: InChI=1S/C31H42BrN5O2/c1-21-14-22(2)37(35(21)3)29-16-25(15-27(32)18-29)26(17-30(38)39-4)20-36-13-11-23(19-36)7-9-28-10-8-24-6-5-12-33-31(24)34-28/h8,10,14-16,18,21,23,26H,5-7,9,11-13,17,19-20H2,1-4H3,(H,33,34)/t21?,23-,26-/m1/s1
• InChIKey: BJMLTNDFZCUWTC-MMZZDGEESA-N
• XLogP: 5.76
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The IUPAC name of methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 178049787) is methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

What is the SMILES notation for methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The canonical SMILES for methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is COC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(Br)cc(N2C(C)=CC(C)N2C)c1.

What is the InChIKey of methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The InChIKey is BJMLTNDFZCUWTC-MMZZDGEESA-N. The full InChI is InChI=1S/C31H42BrN5O2/c1-21-14-22(2)37(35(21)3)29-16-25(15-27(32)18-29)26(17-30(38)39-4)20-36-13-11-23(19-36)7-9-28-10-8-24-6-5-12-33-31(24)34-28/h8,10,14-16,18,21,23,26H,5-7,9,11-13,17,19-20H2,1-4H3,(H,33,34)/t21?,23-,26-/m1/s1.

What are the key properties of methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 596.61 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 178049787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).