methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C34H34FN5O4 — CID 167021063

IUPACmethyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CC=C(c4ccc(F)c(OCc5ccc6c(cnn6C)c5)c4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C34H34FN5O4/c1-38-30-8-3-22(15-26(30)18-36-38)21-44-32-17-24(4-6-28(32)35)23-9-12-39(13-10-23)20-33-37-29-7-5-25(34(41)42-2)16-31(29)40(33)19-27-11-14-43-27/h3-9,15-18,27H,10-14,19-21H2,1-2H3/t27-/m0/s1
InChIKeyLKKNBPMUUSRKNI-MHZLTWQESA-N
MW595.68 g/mol
LogP5.51
Rot. Bonds9

About methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 167021063) has the molecular formula C34H34FN5O4 and a molecular weight of 595.68 g/mol. Its IUPAC name is methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID167021063
Molecular FormulaC34H34FN5O4
Molecular Weight595.68 g/mol
Exact Mass595.26
IUPAC Namemethyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CC=C(c4ccc(F)c(OCc5ccc6c(cnn6C)c5)c4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C34H34FN5O4/c1-38-30-8-3-22(15-26(30)18-36-38)21-44-32-17-24(4-6-28(32)35)23-9-12-39(13-10-23)20-33-37-29-7-5-25(34(41)42-2)16-31(29)40(33)19-27-11-14-43-27/h3-9,15-18,27H,10-14,19-21H2,1-2H3/t27-/m0/s1
InChIKeyLKKNBPMUUSRKNI-MHZLTWQESA-N
XLogP5.51
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 163230886
2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 163230755
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate
CID 155090418
methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 167015931
methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 155095929
2-[[4-[6-[(1-methylindazol-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167020688
2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167547278
methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 167016021
methyl 2-[[4-[6-(1,3-benzoxazol-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175922175
2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
CID 177260095
methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 151312367
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 167021063) is methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CC=C(c4ccc(F)c(OCc5ccc6c(cnn6C)c5)c4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is LKKNBPMUUSRKNI-MHZLTWQESA-N. The full InChI is InChI=1S/C34H34FN5O4/c1-38-30-8-3-22(15-26(30)18-36-38)21-44-32-17-24(4-6-28(32)35)23-9-12-39(13-10-23)20-33-37-29-7-5-25(34(41)42-2)16-31(29)40(33)19-27-11-14-43-27/h3-9,15-18,27H,10-14,19-21H2,1-2H3/t27-/m0/s1.
What are the key properties of methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 595.68 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-5-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 167021063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).