4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide

C22H21FN4O2 — CID 164610617

IUPAC4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(F)c4ccncc34)c2C)no1
InChIInChI=1S/C22H21FN4O2/c1-12-8-20(27-29-12)14(3)26-22(28)21-13(2)16(10-25-21)9-15-4-5-19(23)17-6-7-24-11-18(15)17/h4-8,10-11,14,25H,9H2,1-3H3,(H,26,28)
InChIKeyIAKLIUBISUWFHE-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.39
Rot. Bonds5

About 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide

4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 164610617) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID164610617
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(F)c4ccncc34)c2C)no1
InChIInChI=1S/C22H21FN4O2/c1-12-8-20(27-29-12)14(3)26-22(28)21-13(2)16(10-25-21)9-15-4-5-19(23)17-6-7-24-11-18(15)17/h4-8,10-11,14,25H,9H2,1-3H3,(H,26,28)
InChIKeyIAKLIUBISUWFHE-UHFFFAOYSA-N
XLogP4.39
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 164610617) is 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide is Cc1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(F)c4ccncc34)c2C)no1.
What is the InChIKey of 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is IAKLIUBISUWFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-12-8-20(27-29-12)14(3)26-22(28)21-13(2)16(10-25-21)9-15-4-5-19(23)17-6-7-24-11-18(15)17/h4-8,10-11,14,25H,9H2,1-3H3,(H,26,28).
What are the key properties of 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide?
4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164610617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).