[2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C66H52F4N10O7 — CID 170345085

IUPAC[2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnn(-c5ccccc5)c4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7cnn(-c8ccccc8)c7)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C66H52F4N10O7/c1-83-25-23-77-59-29-43(19-21-57(59)73-61(77)31-45-27-53(69)49(33-51(45)67)55-15-9-17-63(75-55)85-39-41-35-71-79(37-41)47-11-5-3-6-12-47)65(81)87-66(82)44-20-22-58-60(30-44)78(24-26-84-2)62(74-58)32-46-28-54(70)50(34-52(46)68)56-16-10-18-64(76-56)86-40-42-36-72-80(38-42)48-13-7-4-8-14-48/h3-22,27-30,33-38H,23-26,31-32,39-40H2,1-2H3
InChIKeyCZTWNBDOTMMQLA-UHFFFAOYSA-N
MW1173.20 g/mol
LogP12.07
Rot. Bonds22

About [2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

[2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170345085) has the molecular formula C66H52F4N10O7 and a molecular weight of 1173.20 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID170345085
Molecular FormulaC66H52F4N10O7
Molecular Weight1173.20 g/mol
Exact Mass1172.40
IUPAC Name[2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnn(-c5ccccc5)c4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7cnn(-c8ccccc8)c7)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C66H52F4N10O7/c1-83-25-23-77-59-29-43(19-21-57(59)73-61(77)31-45-27-53(69)49(33-51(45)67)55-15-9-17-63(75-55)85-39-41-35-71-79(37-41)47-11-5-3-6-12-47)65(81)87-66(82)44-20-22-58-60(30-44)78(24-26-84-2)62(74-58)32-46-28-54(70)50(34-52(46)68)56-16-10-18-64(76-56)86-40-42-36-72-80(38-42)48-13-7-4-8-14-48/h3-22,27-30,33-38H,23-26,31-32,39-40H2,1-2H3
InChIKeyCZTWNBDOTMMQLA-UHFFFAOYSA-N
XLogP12.07
TPSA177.35 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.20
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of [2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170345085) is [2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnn(-c5ccccc5)c4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7cnn(-c8ccccc8)c7)n6)cc5F)n(CCOC)c4c3)cc21.
What is the InChIKey of [2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is CZTWNBDOTMMQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H52F4N10O7/c1-83-25-23-77-59-29-43(19-21-57(59)73-61(77)31-45-27-53(69)49(33-51(45)67)55-15-9-17-63(75-55)85-39-41-35-71-79(37-41)47-11-5-3-6-12-47)65(81)87-66(82)44-20-22-58-60(30-44)78(24-26-84-2)62(74-58)32-46-28-54(70)50(34-52(46)68)56-16-10-18-64(76-56)86-40-42-36-72-80(38-42)48-13-7-4-8-14-48/h3-22,27-30,33-38H,23-26,31-32,39-40H2,1-2H3.
What are the key properties of [2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
[2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1173.20 g/mol, XLogP of 12.07, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170345085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).