methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C32H24F3N5O4 — CID 159306436

IUPACmethyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(Cc3ccc(-c4ccnc(OCc5ccc(C#N)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H24F3N5O4/c1-42-31(41)21-13-26(35)30-28(14-21)40(16-22-7-9-43-22)29(39-30)12-18-3-5-23(25(34)10-18)27-6-8-37-32(38-27)44-17-20-4-2-19(15-36)11-24(20)33/h2-6,8,10-11,13-14,22H,7,9,12,16-17H2,1H3/t22-/m0/s1
InChIKeySVDNRYQEHLVOFM-QFIPXVFZSA-N
MW599.57 g/mol
LogP5.53
Rot. Bonds9

About methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 159306436) has the molecular formula C32H24F3N5O4 and a molecular weight of 599.57 g/mol. Its IUPAC name is methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID159306436
Molecular FormulaC32H24F3N5O4
Molecular Weight599.57 g/mol
Exact Mass599.18
IUPAC Namemethyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(Cc3ccc(-c4ccnc(OCc5ccc(C#N)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H24F3N5O4/c1-42-31(41)21-13-26(35)30-28(14-21)40(16-22-7-9-43-22)29(39-30)12-18-3-5-23(25(34)10-18)27-6-8-37-32(38-27)44-17-20-4-2-19(15-36)11-24(20)33/h2-6,8,10-11,13-14,22H,7,9,12,16-17H2,1H3/t22-/m0/s1
InChIKeySVDNRYQEHLVOFM-QFIPXVFZSA-N
XLogP5.53
TPSA112.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170070598
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylate
CID 163370782
methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 159306438
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 160870017
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 164544871
4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164972430
4-[[6-[4-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 165008701
7-fluoro-2-[[4-[5-fluoro-2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170083075
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 170391140
2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170070567
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155190764
2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170938627

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 159306436) is methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1cc(F)c2nc(Cc3ccc(-c4ccnc(OCc5ccc(C#N)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is SVDNRYQEHLVOFM-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H24F3N5O4/c1-42-31(41)21-13-26(35)30-28(14-21)40(16-22-7-9-43-22)29(39-30)12-18-3-5-23(25(34)10-18)27-6-8-37-32(38-27)44-17-20-4-2-19(15-36)11-24(20)33/h2-6,8,10-11,13-14,22H,7,9,12,16-17H2,1H3/t22-/m0/s1.
What are the key properties of methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 599.57 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 159306436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).