2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H27FN6O4 — CID 150552085

IUPAC2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2nccc(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C30H27FN6O4/c31-24-13-19(15-32)1-2-22(24)18-41-30-33-9-5-25(35-30)20-6-10-36(11-7-20)17-28-34-26-4-3-21(29(38)39)14-27(26)37(28)16-23-8-12-40-23/h1-6,9,13-14,23H,7-8,10-12,16-18H2,(H,38,39)/t23-/m0/s1
InChIKeyIIBZCGVBEDDLRD-QHCPKHFHSA-N
MW554.58 g/mol
LogP4.19
Rot. Bonds9

About 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 150552085) has the molecular formula C30H27FN6O4 and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID150552085
Molecular FormulaC30H27FN6O4
Molecular Weight554.58 g/mol
Exact Mass554.21
IUPAC Name2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2nccc(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C30H27FN6O4/c31-24-13-19(15-32)1-2-22(24)18-41-30-33-9-5-25(35-30)20-6-10-36(11-7-20)17-28-34-26-4-3-21(29(38)39)14-27(26)37(28)16-23-8-12-40-23/h1-6,9,13-14,23H,7-8,10-12,16-18H2,(H,38,39)/t23-/m0/s1
InChIKeyIIBZCGVBEDDLRD-QHCPKHFHSA-N
XLogP4.19
TPSA126.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 150552085) is 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2nccc(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is IIBZCGVBEDDLRD-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H27FN6O4/c31-24-13-19(15-32)1-2-22(24)18-41-30-33-9-5-25(35-30)20-6-10-36(11-7-20)17-28-34-26-4-3-21(29(38)39)14-27(26)37(28)16-23-8-12-40-23/h1-6,9,13-14,23H,7-8,10-12,16-18H2,(H,38,39)/t23-/m0/s1.
What are the key properties of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 554.58 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 150552085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).