5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile

C43H37F3N12 — CID 137390422

IUPAC5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile
SMILESCCC(C)(Cc1cnc2cc(-c3nc(C#N)ccc3-c3cnn(CC(C)(C)C(F)(F)F)c3)ccn12)Cn1cc(-c2ccc(C#N)nc2-c2ccn3ccnc3c2)cn1
InChIInChI=1S/C43H37F3N12/c1-5-42(4,27-57-25-31(22-52-57)36-9-7-32(19-47)53-39(36)28-10-13-55-15-12-49-37(55)16-28)18-34-23-50-38-17-29(11-14-58(34)38)40-35(8-6-33(20-48)54-40)30-21-51-56(24-30)26-41(2,3)43(44,45)46/h6-17,21-25H,5,18,26-27H2,1-4H3
InChIKeyPHXVJZSSDAAMJG-UHFFFAOYSA-N
MW778.85 g/mol
LogP8.82
Rot. Bonds11

About 5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile

5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile (PubChem CID 137390422) has the molecular formula C43H37F3N12 and a molecular weight of 778.85 g/mol. Its IUPAC name is 5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile
PubChem CID137390422
Molecular FormulaC43H37F3N12
Molecular Weight778.85 g/mol
Exact Mass778.32
IUPAC Name5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile
SMILESCCC(C)(Cc1cnc2cc(-c3nc(C#N)ccc3-c3cnn(CC(C)(C)C(F)(F)F)c3)ccn12)Cn1cc(-c2ccc(C#N)nc2-c2ccn3ccnc3c2)cn1
InChIInChI=1S/C43H37F3N12/c1-5-42(4,27-57-25-31(22-52-57)36-9-7-32(19-47)53-39(36)28-10-13-55-15-12-49-37(55)16-28)18-34-23-50-38-17-29(11-14-58(34)38)40-35(8-6-33(20-48)54-40)30-21-51-56(24-30)26-41(2,3)43(44,45)46/h6-17,21-25H,5,18,26-27H2,1-4H3
InChIKeyPHXVJZSSDAAMJG-UHFFFAOYSA-N
XLogP8.82
TPSA143.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.85
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile?
The IUPAC name of 5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile (CID 137390422) is 5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile?
The canonical SMILES for 5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile is CCC(C)(Cc1cnc2cc(-c3nc(C#N)ccc3-c3cnn(CC(C)(C)C(F)(F)F)c3)ccn12)Cn1cc(-c2ccc(C#N)nc2-c2ccn3ccnc3c2)cn1.
What is the InChIKey of 5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile?
The InChIKey is PHXVJZSSDAAMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37F3N12/c1-5-42(4,27-57-25-31(22-52-57)36-9-7-32(19-47)53-39(36)28-10-13-55-15-12-49-37(55)16-28)18-34-23-50-38-17-29(11-14-58(34)38)40-35(8-6-33(20-48)54-40)30-21-51-56(24-30)26-41(2,3)43(44,45)46/h6-17,21-25H,5,18,26-27H2,1-4H3.
What are the key properties of 5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile?
5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile has a molecular weight of 778.85 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[[7-[6-cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile is sourced from PubChem (CID 137390422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).