6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide

C54H50F2N14O4 — CID 154991560

IUPAC6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)ncn3CCOCc2cccc(-c3nnc(-c4cccc(NC(=O)c5cc6ncn(CCOCc7ccccc7)c6cc5F)n4)n3C(C)C)c2)n1
InChIInChI=1S/C54H50F2N14O4/c1-33(2)69-32-59-64-51(69)42-15-9-17-48(60-42)63-54(72)39-25-46-45(26-40(39)55)58-31-67(46)19-22-74-29-36-13-8-14-37(23-36)50-65-66-52(70(50)34(3)4)43-16-10-18-49(61-43)62-53(71)38-24-44-47(27-41(38)56)68(30-57-44)20-21-73-28-35-11-6-5-7-12-35/h5-18,23-27,30-34H,19-22,28-29H2,1-4H3,(H,60,63,72)(H,61,62,71)
InChIKeyNZQVUCCWSYXQOY-UHFFFAOYSA-N
MW997.08 g/mol
LogP9.74
Rot. Bonds19

About 6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide

6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide (PubChem CID 154991560) has the molecular formula C54H50F2N14O4 and a molecular weight of 997.08 g/mol. Its IUPAC name is 6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide
PubChem CID154991560
Molecular FormulaC54H50F2N14O4
Molecular Weight997.08 g/mol
Exact Mass996.41
IUPAC Name6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)ncn3CCOCc2cccc(-c3nnc(-c4cccc(NC(=O)c5cc6ncn(CCOCc7ccccc7)c6cc5F)n4)n3C(C)C)c2)n1
InChIInChI=1S/C54H50F2N14O4/c1-33(2)69-32-59-64-51(69)42-15-9-17-48(60-42)63-54(72)39-25-46-45(26-40(39)55)58-31-67(46)19-22-74-29-36-13-8-14-37(23-36)50-65-66-52(70(50)34(3)4)43-16-10-18-49(61-43)62-53(71)38-24-44-47(27-41(38)56)68(30-57-44)20-21-73-28-35-11-6-5-7-12-35/h5-18,23-27,30-34H,19-22,28-29H2,1-4H3,(H,60,63,72)(H,61,62,71)
InChIKeyNZQVUCCWSYXQOY-UHFFFAOYSA-N
XLogP9.74
TPSA199.50 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.08
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of 6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide (CID 154991560) is 6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)ncn3CCOCc2cccc(-c3nnc(-c4cccc(NC(=O)c5cc6ncn(CCOCc7ccccc7)c6cc5F)n4)n3C(C)C)c2)n1.
What is the InChIKey of 6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is NZQVUCCWSYXQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50F2N14O4/c1-33(2)69-32-59-64-51(69)42-15-9-17-48(60-42)63-54(72)39-25-46-45(26-40(39)55)58-31-67(46)19-22-74-29-36-13-8-14-37(23-36)50-65-66-52(70(50)34(3)4)43-16-10-18-49(61-43)62-53(71)38-24-44-47(27-41(38)56)68(30-57-44)20-21-73-28-35-11-6-5-7-12-35/h5-18,23-27,30-34H,19-22,28-29H2,1-4H3,(H,60,63,72)(H,61,62,71).
What are the key properties of 6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide?
6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 997.08 g/mol, XLogP of 9.74, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[6-[5-[3-[2-[5-fluoro-6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]benzimidazol-1-yl]ethoxymethyl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-2-pyridinyl]-1-(2-phenylmethoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 154991560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).