4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid

C29H34F2N4O5 — CID 53317017

IUPAC4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)NC2CCC(C(=O)O)CC2)C2CCCCC2)c(OC)n1
InChIInChI=1S/C29H34F2N4O5/c1-39-24-13-12-19(28(34-24)40-2)26-33-22-14-20(30)21(31)15-23(22)35(26)25(16-6-4-3-5-7-16)27(36)32-18-10-8-17(9-11-18)29(37)38/h12-18,25H,3-11H2,1-2H3,(H,32,36)(H,37,38)/t17?,18?,25-/m0/s1
InChIKeyUBXGEZISKCURBV-KRFIBBNCSA-N
MW556.61 g/mol
LogP5.27
Rot. Bonds8

About 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid

4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 53317017) has the molecular formula C29H34F2N4O5 and a molecular weight of 556.61 g/mol. Its IUPAC name is 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID53317017
Molecular FormulaC29H34F2N4O5
Molecular Weight556.61 g/mol
Exact Mass556.25
IUPAC Name4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)NC2CCC(C(=O)O)CC2)C2CCCCC2)c(OC)n1
InChIInChI=1S/C29H34F2N4O5/c1-39-24-13-12-19(28(34-24)40-2)26-33-22-14-20(30)21(31)15-23(22)35(26)25(16-6-4-3-5-7-16)27(36)32-18-10-8-17(9-11-18)29(37)38/h12-18,25H,3-11H2,1-2H3,(H,32,36)(H,37,38)/t17?,18?,25-/m0/s1
InChIKeyUBXGEZISKCURBV-KRFIBBNCSA-N
XLogP5.27
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

CID 126962417
CID 126962417
CID 126962418
CID 126962418
CID 68690413
CID 68690413
CID 53320955
CID 53320955
CID 118733060
CID 118733060
CID 118733110
CID 118733110
CID 5012194
CID 5012194
CID 126962440
CID 126962440
CID 147714768
CID 147714768
CID 152692127
CID 152692127
CID 152909716
CID 152909716
CID 154593637
CID 154593637

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 53317017) is 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)NC2CCC(C(=O)O)CC2)C2CCCCC2)c(OC)n1.
What is the InChIKey of 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is UBXGEZISKCURBV-KRFIBBNCSA-N. The full InChI is InChI=1S/C29H34F2N4O5/c1-39-24-13-12-19(28(34-24)40-2)26-33-22-14-20(30)21(31)15-23(22)35(26)25(16-6-4-3-5-7-16)27(36)32-18-10-8-17(9-11-18)29(37)38/h12-18,25H,3-11H2,1-2H3,(H,32,36)(H,37,38)/t17?,18?,25-/m0/s1.
What are the key properties of 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 556.61 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53317017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).