2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine

C28H23ClFN5O — CID 56592808

IUPAC2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine
SMILESFc1ccc(Cl)cc1-c1cc(-c2cnc(OCCN3CCCC3)c3cnccc23)c2cccnc2n1
InChIInChI=1S/C28H23ClFN5O/c29-18-5-6-25(30)22(14-18)26-15-21(20-4-3-8-32-27(20)34-26)23-17-33-28(24-16-31-9-7-19(23)24)36-13-12-35-10-1-2-11-35/h3-9,14-17H,1-2,10-13H2
InChIKeyLXWQRCCFFKVZEN-UHFFFAOYSA-N
MW499.98 g/mol
LogP6.17
Rot. Bonds6

About 2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine

2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine (PubChem CID 56592808) has the molecular formula C28H23ClFN5O and a molecular weight of 499.98 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine
PubChem CID56592808
Molecular FormulaC28H23ClFN5O
Molecular Weight499.98 g/mol
Exact Mass499.16
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine
SMILESFc1ccc(Cl)cc1-c1cc(-c2cnc(OCCN3CCCC3)c3cnccc23)c2cccnc2n1
InChIInChI=1S/C28H23ClFN5O/c29-18-5-6-25(30)22(14-18)26-15-21(20-4-3-8-32-27(20)34-26)23-17-33-28(24-16-31-9-7-19(23)24)36-13-12-35-10-1-2-11-35/h3-9,14-17H,1-2,10-13H2
InChIKeyLXWQRCCFFKVZEN-UHFFFAOYSA-N
XLogP6.17
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.98
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine (CID 56592808) is 2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine is Fc1ccc(Cl)cc1-c1cc(-c2cnc(OCCN3CCCC3)c3cnccc23)c2cccnc2n1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine?
The InChIKey is LXWQRCCFFKVZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O/c29-18-5-6-25(30)22(14-18)26-15-21(20-4-3-8-32-27(20)34-26)23-17-33-28(24-16-31-9-7-19(23)24)36-13-12-35-10-1-2-11-35/h3-9,14-17H,1-2,10-13H2.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine?
2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine has a molecular weight of 499.98 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine is sourced from PubChem (CID 56592808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).