1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C28H16ClF2N5O3 — CID 141481783

IUPAC1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C28H16ClF2N5O3/c29-20-14-17(4-5-21(20)30)36-26-15(2-1-9-34-26)12-19(28(36)38)27(37)35-16-3-6-24(22(31)13-16)39-23-8-11-33-25-18(23)7-10-32-25/h1-14H,(H,32,33)(H,35,37)
InChIKeyJRXNQABRFABFMW-UHFFFAOYSA-N
MW543.92 g/mol
LogP6.24
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide

1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 141481783) has the molecular formula C28H16ClF2N5O3 and a molecular weight of 543.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID141481783
Molecular FormulaC28H16ClF2N5O3
Molecular Weight543.92 g/mol
Exact Mass543.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C28H16ClF2N5O3/c29-20-14-17(4-5-21(20)30)36-26-15(2-1-9-34-26)12-19(28(36)38)27(37)35-16-3-6-24(22(31)13-16)39-23-8-11-33-25-18(23)7-10-32-25/h1-14H,(H,32,33)(H,35,37)
InChIKeyJRXNQABRFABFMW-UHFFFAOYSA-N
XLogP6.24
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.92
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 141481783) is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is JRXNQABRFABFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClF2N5O3/c29-20-14-17(4-5-21(20)30)36-26-15(2-1-9-34-26)12-19(28(36)38)27(37)35-16-3-6-24(22(31)13-16)39-23-8-11-33-25-18(23)7-10-32-25/h1-14H,(H,32,33)(H,35,37).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 543.92 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 141481783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).