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

C34H31F2N5O4 — CID 150761002

IUPAC2-[[4-[2-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4nc(OCc5ccc(C#CC6CC6)cc5F)ncc4F)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C34H31F2N5O4/c35-27-15-22(4-3-21-1-2-21)5-6-25(27)20-45-34-37-17-28(36)32(39-34)23-9-12-40(13-10-23)19-31-38-29-8-7-24(33(42)43)16-30(29)41(31)18-26-11-14-44-26/h5-9,15-17,21,26H,1-2,10-14,18-20H2,(H,42,43)/t26-/m0/s1
InChIKeyJXVDXJUWTPQAJX-SANMLTNESA-N
MW611.65 g/mol
LogP5.22
Rot. Bonds9

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

2-[[4-[2-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 150761002) has the molecular formula C34H31F2N5O4 and a molecular weight of 611.65 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-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-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID150761002
Molecular FormulaC34H31F2N5O4
Molecular Weight611.65 g/mol
Exact Mass611.23
IUPAC Name2-[[4-[2-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4nc(OCc5ccc(C#CC6CC6)cc5F)ncc4F)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C34H31F2N5O4/c35-27-15-22(4-3-21-1-2-21)5-6-25(27)20-45-34-37-17-28(36)32(39-34)23-9-12-40(13-10-23)19-31-38-29-8-7-24(33(42)43)16-30(29)41(31)18-26-11-14-44-26/h5-9,15-17,21,26H,1-2,10-14,18-20H2,(H,42,43)/t26-/m0/s1
InChIKeyJXVDXJUWTPQAJX-SANMLTNESA-N
XLogP5.22
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.65
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-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-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 150761002) is 2-[[4-[2-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-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-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-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-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4nc(OCc5ccc(C#CC6CC6)cc5F)ncc4F)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[2-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is JXVDXJUWTPQAJX-SANMLTNESA-N. The full InChI is InChI=1S/C34H31F2N5O4/c35-27-15-22(4-3-21-1-2-21)5-6-25(27)20-45-34-37-17-28(36)32(39-34)23-9-12-40(13-10-23)19-31-38-29-8-7-24(33(42)43)16-30(29)41(31)18-26-11-14-44-26/h5-9,15-17,21,26H,1-2,10-14,18-20H2,(H,42,43)/t26-/m0/s1.
What are the key properties of 2-[[4-[2-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[2-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-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 611.65 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-5-fluoropyrimidin-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 150761002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).