1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol

C47H44F2N8O2 — CID 149042896

IUPAC1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol
SMILESCCC(O)(C#Cc1cccn2ncc(-c3ccc(-c4cnn(Cc5cc(OC6CCC(F)(F)CC6)n6c(-c7ccc(-c8cnn(C)c8)cc7)cnc6c5)c4)cc3)c12)CC
InChIInChI=1S/C47H44F2N8O2/c1-4-46(58,5-2)19-16-37-7-6-22-56-45(37)41(27-53-56)35-12-8-34(9-13-35)39-26-52-55(31-39)29-32-23-43-50-28-42(36-14-10-33(11-15-36)38-25-51-54(3)30-38)57(43)44(24-32)59-40-17-20-47(48,49)21-18-40/h6-15,22-28,30-31,40,58H,4-5,17-18,20-21,29H2,1-3H3
InChIKeyQHYALQMEBCQOJB-UHFFFAOYSA-N
MW790.92 g/mol
LogP9.49
Rot. Bonds10

About 1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol

1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol (PubChem CID 149042896) has the molecular formula C47H44F2N8O2 and a molecular weight of 790.92 g/mol. Its IUPAC name is 1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol
PubChem CID149042896
Molecular FormulaC47H44F2N8O2
Molecular Weight790.92 g/mol
Exact Mass790.36
IUPAC Name1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol
SMILESCCC(O)(C#Cc1cccn2ncc(-c3ccc(-c4cnn(Cc5cc(OC6CCC(F)(F)CC6)n6c(-c7ccc(-c8cnn(C)c8)cc7)cnc6c5)c4)cc3)c12)CC
InChIInChI=1S/C47H44F2N8O2/c1-4-46(58,5-2)19-16-37-7-6-22-56-45(37)41(27-53-56)35-12-8-34(9-13-35)39-26-52-55(31-39)29-32-23-43-50-28-42(36-14-10-33(11-15-36)38-25-51-54(3)30-38)57(43)44(24-32)59-40-17-20-47(48,49)21-18-40/h6-15,22-28,30-31,40,58H,4-5,17-18,20-21,29H2,1-3H3
InChIKeyQHYALQMEBCQOJB-UHFFFAOYSA-N
XLogP9.49
TPSA99.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.92
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol?
The IUPAC name of 1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol (CID 149042896) is 1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol.
What is the SMILES notation for 1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol?
The canonical SMILES for 1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol is CCC(O)(C#Cc1cccn2ncc(-c3ccc(-c4cnn(Cc5cc(OC6CCC(F)(F)CC6)n6c(-c7ccc(-c8cnn(C)c8)cc7)cnc6c5)c4)cc3)c12)CC.
What is the InChIKey of 1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol?
The InChIKey is QHYALQMEBCQOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44F2N8O2/c1-4-46(58,5-2)19-16-37-7-6-22-56-45(37)41(27-53-56)35-12-8-34(9-13-35)39-26-52-55(31-39)29-32-23-43-50-28-42(36-14-10-33(11-15-36)38-25-51-54(3)30-38)57(43)44(24-32)59-40-17-20-47(48,49)21-18-40/h6-15,22-28,30-31,40,58H,4-5,17-18,20-21,29H2,1-3H3.
What are the key properties of 1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol?
1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol has a molecular weight of 790.92 g/mol, XLogP of 9.49, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[1-[[5-(4,4-difluorocyclohexyl)oxy-3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-3-ethylpent-1-yn-3-ol is sourced from PubChem (CID 149042896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).