5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile

C44H42F3N11 — CID 137389976

IUPAC5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile
SMILESCc1cn2ccc(-c3nc(C#N)ccc3-c3cnn(CCC(C)(F)CCn4c(C)nc5cc(-c6ncc(F)cc6-c6cnn(CCC(C)(C)F)c6)ccc54)c3)cc2n1
InChIInChI=1S/C44H42F3N11/c1-28-25-55-14-10-31(19-40(55)52-28)42-36(8-7-35(21-48)54-42)32-22-50-57(26-32)16-12-44(5,47)13-17-58-29(2)53-38-18-30(6-9-39(38)58)41-37(20-34(45)24-49-41)33-23-51-56(27-33)15-11-43(3,4)46/h6-10,14,18-20,22-27H,11-13,15-17H2,1-5H3
InChIKeyJSYDOOMGGVOWME-UHFFFAOYSA-N
MW781.89 g/mol
LogP9.51
Rot. Bonds13

About 5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile

5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile (PubChem CID 137389976) has the molecular formula C44H42F3N11 and a molecular weight of 781.89 g/mol. Its IUPAC name is 5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile
PubChem CID137389976
Molecular FormulaC44H42F3N11
Molecular Weight781.89 g/mol
Exact Mass781.36
IUPAC Name5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile
SMILESCc1cn2ccc(-c3nc(C#N)ccc3-c3cnn(CCC(C)(F)CCn4c(C)nc5cc(-c6ncc(F)cc6-c6cnn(CCC(C)(C)F)c6)ccc54)c3)cc2n1
InChIInChI=1S/C44H42F3N11/c1-28-25-55-14-10-31(19-40(55)52-28)42-36(8-7-35(21-48)54-42)32-22-50-57(26-32)16-12-44(5,47)13-17-58-29(2)53-38-18-30(6-9-39(38)58)41-37(20-34(45)24-49-41)33-23-51-56(27-33)15-11-43(3,4)46/h6-10,14,18-20,22-27H,11-13,15-17H2,1-5H3
InChIKeyJSYDOOMGGVOWME-UHFFFAOYSA-N
XLogP9.51
TPSA120.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.89
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile (CID 137389976) is 5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile is Cc1cn2ccc(-c3nc(C#N)ccc3-c3cnn(CCC(C)(F)CCn4c(C)nc5cc(-c6ncc(F)cc6-c6cnn(CCC(C)(C)F)c6)ccc54)c3)cc2n1.
What is the InChIKey of 5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile?
The InChIKey is JSYDOOMGGVOWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F3N11/c1-28-25-55-14-10-31(19-40(55)52-28)42-36(8-7-35(21-48)54-42)32-22-50-57(26-32)16-12-44(5,47)13-17-58-29(2)53-38-18-30(6-9-39(38)58)41-37(20-34(45)24-49-41)33-23-51-56(27-33)15-11-43(3,4)46/h6-10,14,18-20,22-27H,11-13,15-17H2,1-5H3.
What are the key properties of 5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile?
5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile has a molecular weight of 781.89 g/mol, XLogP of 9.51, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 137389976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).