(1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C31H32F2N4O3 — CID 90450822

IUPAC(1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CC(F)(F)C5)cc4)c3c2)nc1
InChIInChI=1S/C31H32F2N4O3/c1-20-6-9-22(34-15-20)17-40-24-12-13-27-28(14-24)37(29(35-27)25-4-2-3-5-26(25)30(38)39)16-21-7-10-23(11-8-21)36-18-31(32,33)19-36/h6-15,25-26H,2-5,16-19H2,1H3,(H,38,39)/t25?,26-/m1/s1
InChIKeyGCDQOTBXVBCCKZ-FXDYGKIASA-N
MW546.62 g/mol
LogP6.18
Rot. Bonds8

About (1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

(1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90450822) has the molecular formula C31H32F2N4O3 and a molecular weight of 546.62 g/mol. Its IUPAC name is (1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90450822
Molecular FormulaC31H32F2N4O3
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Name(1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CC(F)(F)C5)cc4)c3c2)nc1
InChIInChI=1S/C31H32F2N4O3/c1-20-6-9-22(34-15-20)17-40-24-12-13-27-28(14-24)37(29(35-27)25-4-2-3-5-26(25)30(38)39)16-21-7-10-23(11-8-21)36-18-31(32,33)19-36/h6-15,25-26H,2-5,16-19H2,1H3,(H,38,39)/t25?,26-/m1/s1
InChIKeyGCDQOTBXVBCCKZ-FXDYGKIASA-N
XLogP6.18
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90450822) is (1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CC(F)(F)C5)cc4)c3c2)nc1.
What is the InChIKey of (1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is GCDQOTBXVBCCKZ-FXDYGKIASA-N. The full InChI is InChI=1S/C31H32F2N4O3/c1-20-6-9-22(34-15-20)17-40-24-12-13-27-28(14-24)37(29(35-27)25-4-2-3-5-26(25)30(38)39)16-21-7-10-23(11-8-21)36-18-31(32,33)19-36/h6-15,25-26H,2-5,16-19H2,1H3,(H,38,39)/t25?,26-/m1/s1.
What are the key properties of (1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
(1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 546.62 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90450822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).