2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid

C36H35ClFN3O3 — CID 145431311

IUPAC2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1cc(Cl)c(C[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O
InChIInChI=1S/C36H35ClFN3O3/c1-22(2)12-34(36(42)43)41-20-27-15-32(37)26(16-35(27)44-21-24-13-23(17-39)18-40-19-24)14-25-10-11-30-28(25)7-5-8-29(30)31-6-3-4-9-33(31)38/h3-9,13,15-16,18-19,22,25,34,41H,10-12,14,20-21H2,1-2H3,(H,42,43)/t25-,34?/m1/s1
InChIKeyUSZBAUOPJYBUTC-HSGLFRJESA-N
MW612.15 g/mol
LogP7.85
Rot. Bonds12

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid (PubChem CID 145431311) has the molecular formula C36H35ClFN3O3 and a molecular weight of 612.15 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid
PubChem CID145431311
Molecular FormulaC36H35ClFN3O3
Molecular Weight612.15 g/mol
Exact Mass611.24
IUPAC Name2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1cc(Cl)c(C[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O
InChIInChI=1S/C36H35ClFN3O3/c1-22(2)12-34(36(42)43)41-20-27-15-32(37)26(16-35(27)44-21-24-13-23(17-39)18-40-19-24)14-25-10-11-30-28(25)7-5-8-29(30)31-6-3-4-9-33(31)38/h3-9,13,15-16,18-19,22,25,34,41H,10-12,14,20-21H2,1-2H3,(H,42,43)/t25-,34?/m1/s1
InChIKeyUSZBAUOPJYBUTC-HSGLFRJESA-N
XLogP7.85
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.15
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid (CID 145431311) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid is CC(C)CC(NCc1cc(Cl)c(C[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is USZBAUOPJYBUTC-HSGLFRJESA-N. The full InChI is InChI=1S/C36H35ClFN3O3/c1-22(2)12-34(36(42)43)41-20-27-15-32(37)26(16-35(27)44-21-24-13-23(17-39)18-40-19-24)14-25-10-11-30-28(25)7-5-8-29(30)31-6-3-4-9-33(31)38/h3-9,13,15-16,18-19,22,25,34,41H,10-12,14,20-21H2,1-2H3,(H,42,43)/t25-,34?/m1/s1.
What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid?
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 612.15 g/mol, XLogP of 7.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 145431311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).