methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate

C35H39FN4O5 — CID 159994573

About methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate

methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate (PubChem CID 159994573) has the molecular formula C35H39FN4O5 and a molecular weight of 614.72 g/mol. Its IUPAC name is methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate
• PubChem CID: 159994573
• Molecular Formula: C35H39FN4O5
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.29
• IUPAC Name: methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate
• SMILES: C.COC(=O)[C@@H]1CCCN1CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)c1
• InChI: InChI=1S/C34H35FN4O5.CH4/c1-22-5-10-29(35)24(16-22)18-26(40)17-23-6-8-27(9-7-23)44-28-11-12-36-31(20-28)30-19-25(21-38-30)33(41)37-13-15-39-14-3-4-32(39)34(42)43-2;/h5-12,16,19-21,32,38H,3-4,13-15,17-18H2,1-2H3,(H,37,41);1H4/t32-;/m0./s1
• InChIKey: OHJMEKPJTSJYSQ-UCRKPPETSA-N
• XLogP: 5.67
• TPSA: 113.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate?

The IUPAC name of methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate (CID 159994573) is methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate is C.COC(=O)[C@@H]1CCCN1CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)c1.

What is the InChIKey of methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate?

The InChIKey is OHJMEKPJTSJYSQ-UCRKPPETSA-N. The full InChI is InChI=1S/C34H35FN4O5.CH4/c1-22-5-10-29(35)24(16-22)18-26(40)17-23-6-8-27(9-7-23)44-28-11-12-36-31(20-28)30-19-25(21-38-30)33(41)37-13-15-39-14-3-4-32(39)34(42)43-2;/h5-12,16,19-21,32,38H,3-4,13-15,17-18H2,1-2H3,(H,37,41);1H4/t32-;/m0./s1.

What are the key properties of methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate?

methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 614.72 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 159994573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).