methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate

C47H47BrClN5O7 — CID 159792130

About methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate

methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 159792130) has the molecular formula C47H47BrClN5O7 and a molecular weight of 909.28 g/mol. Its IUPAC name is methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate
• PubChem CID: 159792130
• Molecular Formula: C47H47BrClN5O7
• Molecular Weight: 909.28 g/mol
• Exact Mass: 907.23
• IUPAC Name: methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate
• SMILES: COC(=O)[C@@](C)(CO)CCc1cc(Br)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)C6)c(OC)n5)c4Cl)cccc32)nc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C47H47BrClN5O7/c1-47(27-55,46(57)59-3)17-16-31-20-39(48)45(54-44(31)60-26-30-18-29(21-50)23-51-24-30)61-41-15-13-35-34(6-4-7-36(35)41)37-8-5-9-38(42(37)49)40-14-11-32(43(53-40)58-2)25-52-22-28-10-12-33(56)19-28/h4-9,11,14,18,20,23-24,28,41,52,55H,10,12-13,15-17,19,22,25-27H2,1-3H3/t28-,41+,47-/m1/s1
• InChIKey: QHBFAVMOLRBJQN-YIPALOTDSA-N
• XLogP: 8.71
• TPSA: 165.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.28
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate?

The IUPAC name of methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate (CID 159792130) is methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate.

What is the SMILES notation for methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate?

The canonical SMILES for methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate is COC(=O)[C@@](C)(CO)CCc1cc(Br)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)C6)c(OC)n5)c4Cl)cccc32)nc1OCc1cncc(C#N)c1.

What is the InChIKey of methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate?

The InChIKey is QHBFAVMOLRBJQN-YIPALOTDSA-N. The full InChI is InChI=1S/C47H47BrClN5O7/c1-47(27-55,46(57)59-3)17-16-31-20-39(48)45(54-44(31)60-26-30-18-29(21-50)23-51-24-30)61-41-15-13-35-34(6-4-7-36(35)41)37-8-5-9-38(42(37)49)40-14-11-32(43(53-40)58-2)25-52-22-28-10-12-33(56)19-28/h4-9,11,14,18,20,23-24,28,41,52,55H,10,12-13,15-17,19,22,25-27H2,1-3H3/t28-,41+,47-/m1/s1.

What are the key properties of methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate?

methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 909.28 g/mol, XLogP of 8.71, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 159792130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).