6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid

C29H28F2N4O4 — CID 66810411

IUPAC6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid
SMILESCO[C@@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cn1)C1CCCCC1
InChIInChI=1S/C29H28F2N4O4/c1-39-26(18-10-6-3-7-11-18)27-33-22-14-20(30)21(31)15-23(22)35(27)25(17-8-4-2-5-9-17)28(36)34-24-13-12-19(16-32-24)29(37)38/h3,6-7,10-17,25-26H,2,4-5,8-9H2,1H3,(H,37,38)(H,32,34,36)/t25?,26-/m0/s1
InChIKeyOQUCVSFAGTZSQS-AMVUTOCUSA-N
MW534.56 g/mol
LogP5.90
Rot. Bonds8

About 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid

6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid (PubChem CID 66810411) has the molecular formula C29H28F2N4O4 and a molecular weight of 534.56 g/mol. Its IUPAC name is 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid
PubChem CID66810411
Molecular FormulaC29H28F2N4O4
Molecular Weight534.56 g/mol
Exact Mass534.21
IUPAC Name6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid
SMILESCO[C@@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cn1)C1CCCCC1
InChIInChI=1S/C29H28F2N4O4/c1-39-26(18-10-6-3-7-11-18)27-33-22-14-20(30)21(31)15-23(22)35(27)25(17-8-4-2-5-9-17)28(36)34-24-13-12-19(16-32-24)29(37)38/h3,6-7,10-17,25-26H,2,4-5,8-9H2,1H3,(H,37,38)(H,32,34,36)/t25?,26-/m0/s1
InChIKeyOQUCVSFAGTZSQS-AMVUTOCUSA-N
XLogP5.90
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid (CID 66810411) is 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid is CO[C@@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cn1)C1CCCCC1.
What is the InChIKey of 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid?
The InChIKey is OQUCVSFAGTZSQS-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H28F2N4O4/c1-39-26(18-10-6-3-7-11-18)27-33-22-14-20(30)21(31)15-23(22)35(27)25(17-8-4-2-5-9-17)28(36)34-24-13-12-19(16-32-24)29(37)38/h3,6-7,10-17,25-26H,2,4-5,8-9H2,1H3,(H,37,38)(H,32,34,36)/t25?,26-/m0/s1.
What are the key properties of 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid?
6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid has a molecular weight of 534.56 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(S)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 66810411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).