(3R,4S)-1-[[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-fluoropiperidin-4-ol

C37H38BrClFN5O4 — CID 140933862

About (3R,4S)-1-[[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-fluoropiperidin-4-ol

(3R,4S)-1-[[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-fluoropiperidin-4-ol (PubChem CID 140933862) has the molecular formula C37H38BrClFN5O4 and a molecular weight of 751.10 g/mol. Its IUPAC name is (3R,4S)-1-[[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-fluoropiperidin-4-ol.

Molecular Properties

• Compound Name: (3R,4S)-1-[[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-fluoropiperidin-4-ol
• PubChem CID: 140933862
• Molecular Formula: C37H38BrClFN5O4
• Molecular Weight: 751.10 g/mol
• Exact Mass: 749.18
• IUPAC Name: (3R,4S)-1-[[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-fluoropiperidin-4-ol
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(C6=NC[C@H](C)N6)c(OC)n5)c4Cl)cccc32)c(Br)cc1CN1CC[C@H](O)[C@H](F)C1
• InChI: InChI=1S/C37H38BrClFN5O4/c1-20-17-41-34(42-20)27-10-12-30(43-36(27)48-3)26-9-5-8-25(33(26)39)22-6-4-7-24-23(22)11-13-32(24)49-37-28(38)16-21(35(44-37)47-2)18-45-15-14-31(46)29(40)19-45/h4-10,12,16,20,29,31-32,46H,11,13-15,17-19H2,1-3H3,(H,41,42)/t20-,29+,31-,32-/m0/s1
• InChIKey: STRUTQQAKWGQHO-AOOHDNGRSA-N
• XLogP: 6.95
• TPSA: 101.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.10
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-1-[[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-fluoropiperidin-4-ol (CID 140933862) is (3R,4S)-1-[[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-fluoropiperidin-4-ol.

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

The canonical SMILES for (3R,4S)-1-[[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-fluoropiperidin-4-ol is COc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(C6=NC[C@H](C)N6)c(OC)n5)c4Cl)cccc32)c(Br)cc1CN1CC[C@H](O)[C@H](F)C1.

What is the InChIKey of (3R,4S)-1-[[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-fluoropiperidin-4-ol?

The InChIKey is STRUTQQAKWGQHO-AOOHDNGRSA-N. The full InChI is InChI=1S/C37H38BrClFN5O4/c1-20-17-41-34(42-20)27-10-12-30(43-36(27)48-3)26-9-5-8-25(33(26)39)22-6-4-7-24-23(22)11-13-32(24)49-37-28(38)16-21(35(44-37)47-2)18-45-15-14-31(46)29(40)19-45/h4-10,12,16,20,29,31-32,46H,11,13-15,17-19H2,1-3H3,(H,41,42)/t20-,29+,31-,32-/m0/s1.

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

(3R,4S)-1-[[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-fluoropiperidin-4-ol has a molecular weight of 751.10 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-fluoropiperidin-4-ol is sourced from PubChem (CID 140933862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).