1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide

C28H20F2N4O3 — CID 24901685

IUPAC1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(C2CC2)cc(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C28H20F2N4O3/c29-17-3-1-16(2-4-17)21-14-34(19-6-7-19)15-22(26(21)35)28(36)33-18-5-8-25(23(30)13-18)37-24-10-12-32-27-20(24)9-11-31-27/h1-5,8-15,19H,6-7H2,(H,31,32)(H,33,36)
InChIKeyVQDHMEATZYVHPQ-UHFFFAOYSA-N
MW498.49 g/mol
LogP6.05
Rot. Bonds6

About 1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide

1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide (PubChem CID 24901685) has the molecular formula C28H20F2N4O3 and a molecular weight of 498.49 g/mol. Its IUPAC name is 1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide
PubChem CID24901685
Molecular FormulaC28H20F2N4O3
Molecular Weight498.49 g/mol
Exact Mass498.15
IUPAC Name1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(C2CC2)cc(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C28H20F2N4O3/c29-17-3-1-16(2-4-17)21-14-34(19-6-7-19)15-22(26(21)35)28(36)33-18-5-8-25(23(30)13-18)37-24-10-12-32-27-20(24)9-11-31-27/h1-5,8-15,19H,6-7H2,(H,31,32)(H,33,36)
InChIKeyVQDHMEATZYVHPQ-UHFFFAOYSA-N
XLogP6.05
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide?
The IUPAC name of 1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide (CID 24901685) is 1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(C2CC2)cc(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide?
The InChIKey is VQDHMEATZYVHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N4O3/c29-17-3-1-16(2-4-17)21-14-34(19-6-7-19)15-22(26(21)35)28(36)33-18-5-8-25(23(30)13-18)37-24-10-12-32-27-20(24)9-11-31-27/h1-5,8-15,19H,6-7H2,(H,31,32)(H,33,36).
What are the key properties of 1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide?
1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide has a molecular weight of 498.49 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 24901685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).