2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C78H74F6N12O10 — CID 170345174

IUPAC2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(CCN6CCOCC6)c5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(CCN6CCOCC6)c5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/2C39H37F3N6O5/c2*1-51-14-13-48-36-19-26(39(49)50)7-8-35(36)44-37(48)20-28-18-33(42)30(21-32(28)41)34-3-2-4-38(45-34)53-24-27-6-5-25(17-31(27)40)29-22-43-47(23-29)10-9-46-11-15-52-16-12-46/h2*2-8,17-19,21-23H,9-16,20,24H2,1H3,(H,49,50)
InChIKeyHWFAAAPMUGXEKU-UHFFFAOYSA-N
MW1453.51 g/mol
LogP12.45
Rot. Bonds28

About 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 170345174) has the molecular formula C78H74F6N12O10 and a molecular weight of 1453.51 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID170345174
Molecular FormulaC78H74F6N12O10
Molecular Weight1453.51 g/mol
Exact Mass1452.56
IUPAC Name2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(CCN6CCOCC6)c5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(CCN6CCOCC6)c5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/2C39H37F3N6O5/c2*1-51-14-13-48-36-19-26(39(49)50)7-8-35(36)44-37(48)20-28-18-33(42)30(21-32(28)41)34-3-2-4-38(45-34)53-24-27-6-5-25(17-31(27)40)29-22-43-47(23-29)10-9-46-11-15-52-16-12-46/h2*2-8,17-19,21-23H,9-16,20,24H2,1H3,(H,49,50)
InChIKeyHWFAAAPMUGXEKU-UHFFFAOYSA-N
XLogP12.45
TPSA233.52 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.51
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 170345174) is 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(CCN6CCOCC6)c5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(CCN6CCOCC6)c5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is HWFAAAPMUGXEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H37F3N6O5/c2*1-51-14-13-48-36-19-26(39(49)50)7-8-35(36)44-37(48)20-28-18-33(42)30(21-32(28)41)34-3-2-4-38(45-34)53-24-27-6-5-25(17-31(27)40)29-22-43-47(23-29)10-9-46-11-15-52-16-12-46/h2*2-8,17-19,21-23H,9-16,20,24H2,1H3,(H,49,50).
What are the key properties of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 1453.51 g/mol, XLogP of 12.45, 28 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170345174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).