N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide

C24H22N6O3 — CID 126842416

IUPACN-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccnc2c1ccn2CCn1cc(NC(=O)c2ncoc2-c2cccc(C)c2)cn1
InChIInChI=1S/C24H22N6O3/c1-16-4-3-5-17(12-16)22-21(26-15-33-22)24(31)28-18-13-27-30(14-18)11-10-29-9-7-19-20(32-2)6-8-25-23(19)29/h3-9,12-15H,10-11H2,1-2H3,(H,28,31)
InChIKeyQEUDOJMNVNJSLQ-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.16
Rot. Bonds7

About N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide

N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 126842416) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
PubChem CID126842416
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC NameN-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccnc2c1ccn2CCn1cc(NC(=O)c2ncoc2-c2cccc(C)c2)cn1
InChIInChI=1S/C24H22N6O3/c1-16-4-3-5-17(12-16)22-21(26-15-33-22)24(31)28-18-13-27-30(14-18)11-10-29-9-7-19-20(32-2)6-8-25-23(19)29/h3-9,12-15H,10-11H2,1-2H3,(H,28,31)
InChIKeyQEUDOJMNVNJSLQ-UHFFFAOYSA-N
XLogP4.16
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide (CID 126842416) is N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide is COc1ccnc2c1ccn2CCn1cc(NC(=O)c2ncoc2-c2cccc(C)c2)cn1.
What is the InChIKey of N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is QEUDOJMNVNJSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-16-4-3-5-17(12-16)22-21(26-15-33-22)24(31)28-18-13-27-30(14-18)11-10-29-9-7-19-20(32-2)6-8-25-23(19)29/h3-9,12-15H,10-11H2,1-2H3,(H,28,31).
What are the key properties of N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 126842416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).