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

C31H18ClF3N4O3 — CID 24901686

IUPAC1-(4-chloro-3-fluorophenyl)-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(-c2ccc(Cl)c(F)c2)cc(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C31H18ClF3N4O3/c32-24-7-6-20(14-25(24)34)39-15-22(17-1-3-18(33)4-2-17)29(40)23(16-39)31(41)38-19-5-8-28(26(35)13-19)42-27-10-12-37-30-21(27)9-11-36-30/h1-16H,(H,36,37)(H,38,41)
InChIKeySOMHHZGXBVQXPP-UHFFFAOYSA-N
MW586.96 g/mol
LogP7.50
Rot. Bonds6

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

1-(4-chloro-3-fluorophenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide (PubChem CID 24901686) has the molecular formula C31H18ClF3N4O3 and a molecular weight of 586.96 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide
PubChem CID24901686
Molecular FormulaC31H18ClF3N4O3
Molecular Weight586.96 g/mol
Exact Mass586.10
IUPAC Name1-(4-chloro-3-fluorophenyl)-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(-c2ccc(Cl)c(F)c2)cc(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C31H18ClF3N4O3/c32-24-7-6-20(14-25(24)34)39-15-22(17-1-3-18(33)4-2-17)29(40)23(16-39)31(41)38-19-5-8-28(26(35)13-19)42-27-10-12-37-30-21(27)9-11-36-30/h1-16H,(H,36,37)(H,38,41)
InChIKeySOMHHZGXBVQXPP-UHFFFAOYSA-N
XLogP7.50
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.96
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide (CID 24901686) is 1-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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(-c2ccc(Cl)c(F)c2)cc(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide?
The InChIKey is SOMHHZGXBVQXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18ClF3N4O3/c32-24-7-6-20(14-25(24)34)39-15-22(17-1-3-18(33)4-2-17)29(40)23(16-39)31(41)38-19-5-8-28(26(35)13-19)42-27-10-12-37-30-21(27)9-11-36-30/h1-16H,(H,36,37)(H,38,41).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide?
1-(4-chloro-3-fluorophenyl)-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 586.96 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-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 24901686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).