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

C29H20FN5O4 — CID 141481763

IUPACN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCOc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)cc3cccnc32)cc1
InChIInChI=1S/C29H20FN5O4/c1-38-20-7-5-19(6-8-20)35-27-17(3-2-12-33-27)15-22(29(35)37)28(36)34-18-4-9-25(23(30)16-18)39-24-11-14-32-26-21(24)10-13-31-26/h2-16H,1H3,(H,31,32)(H,34,36)
InChIKeyGKWVAQOGLSBNKG-UHFFFAOYSA-N
MW521.51 g/mol
LogP5.45
Rot. Bonds6

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

N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 141481763) has the molecular formula C29H20FN5O4 and a molecular weight of 521.51 g/mol. Its IUPAC name is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID141481763
Molecular FormulaC29H20FN5O4
Molecular Weight521.51 g/mol
Exact Mass521.15
IUPAC NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCOc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)cc3cccnc32)cc1
InChIInChI=1S/C29H20FN5O4/c1-38-20-7-5-19(6-8-20)35-27-17(3-2-12-33-27)15-22(29(35)37)28(36)34-18-4-9-25(23(30)16-18)39-24-11-14-32-26-21(24)10-13-31-26/h2-16H,1H3,(H,31,32)(H,34,36)
InChIKeyGKWVAQOGLSBNKG-UHFFFAOYSA-N
XLogP5.45
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide (CID 141481763) is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide is COc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)cc3cccnc32)cc1.
What is the InChIKey of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is GKWVAQOGLSBNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN5O4/c1-38-20-7-5-19(6-8-20)35-27-17(3-2-12-33-27)15-22(29(35)37)28(36)34-18-4-9-25(23(30)16-18)39-24-11-14-32-26-21(24)10-13-31-26/h2-16H,1H3,(H,31,32)(H,34,36).
What are the key properties of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 521.51 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 141481763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).