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

C64H52F4N14O7 — CID 170323140

IUPAC[2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-c5cnn(C)c5)cn4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7cnc(-c8cnn(C)c8)cn7)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C64H52F4N14O7/c1-79-33-41(27-73-79)55-31-69-43(29-71-55)35-87-61-9-5-7-51(77-61)45-25-47(65)39(19-49(45)67)23-59-75-53-13-11-37(21-57(53)81(59)15-17-85-3)63(83)89-64(84)38-12-14-54-58(22-38)82(16-18-86-4)60(76-54)24-40-20-50(68)46(26-48(40)66)52-8-6-10-62(78-52)88-36-44-30-72-56(32-70-44)42-28-74-80(2)34-42/h5-14,19-22,25-34H,15-18,23-24,35-36H2,1-4H3
InChIKeyFYDKHUAUOFLHTI-UHFFFAOYSA-N
MW1205.20 g/mol
LogP10.08
Rot. Bonds22

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

[2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170323140) has the molecular formula C64H52F4N14O7 and a molecular weight of 1205.20 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID170323140
Molecular FormulaC64H52F4N14O7
Molecular Weight1205.20 g/mol
Exact Mass1204.41
IUPAC Name[2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-c5cnn(C)c5)cn4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7cnc(-c8cnn(C)c8)cn7)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C64H52F4N14O7/c1-79-33-41(27-73-79)55-31-69-43(29-71-55)35-87-61-9-5-7-51(77-61)45-25-47(65)39(19-49(45)67)23-59-75-53-13-11-37(21-57(53)81(59)15-17-85-3)63(83)89-64(84)38-12-14-54-58(22-38)82(16-18-86-4)60(76-54)24-40-20-50(68)46(26-48(40)66)52-8-6-10-62(78-52)88-36-44-30-72-56(32-70-44)42-28-74-80(2)34-42/h5-14,19-22,25-34H,15-18,23-24,35-36H2,1-4H3
InChIKeyFYDKHUAUOFLHTI-UHFFFAOYSA-N
XLogP10.08
TPSA228.91 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.20
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-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-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of [2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170323140) is [2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-c5cnn(C)c5)cn4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7cnc(-c8cnn(C)c8)cn7)n6)cc5F)n(CCOC)c4c3)cc21.
What is the InChIKey of [2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is FYDKHUAUOFLHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52F4N14O7/c1-79-33-41(27-73-79)55-31-69-43(29-71-55)35-87-61-9-5-7-51(77-61)45-25-47(65)39(19-49(45)67)23-59-75-53-13-11-37(21-57(53)81(59)15-17-85-3)63(83)89-64(84)38-12-14-54-58(22-38)82(16-18-86-4)60(76-54)24-40-20-50(68)46(26-48(40)66)52-8-6-10-62(78-52)88-36-44-30-72-56(32-70-44)42-28-74-80(2)34-42/h5-14,19-22,25-34H,15-18,23-24,35-36H2,1-4H3.
What are the key properties of [2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
[2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1205.20 g/mol, XLogP of 10.08, 22 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170323140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).