2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine

C29H26ClFN6 — CID 53345406

IUPAC2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
SMILESCCN1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1
InChIInChI=1S/C29H26ClFN6/c1-2-36-10-7-23(8-11-36)37-18-21(17-34-37)19-12-20(16-32-15-19)25-14-28(26-13-22(30)5-6-27(26)31)35-29-24(25)4-3-9-33-29/h3-6,9,12-18,23H,2,7-8,10-11H2,1H3
InChIKeyHSFPOZOLVVJNEN-UHFFFAOYSA-N
MW513.02 g/mol
LogP6.67
Rot. Bonds5

About 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine

2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine (PubChem CID 53345406) has the molecular formula C29H26ClFN6 and a molecular weight of 513.02 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
PubChem CID53345406
Molecular FormulaC29H26ClFN6
Molecular Weight513.02 g/mol
Exact Mass512.19
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
SMILESCCN1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1
InChIInChI=1S/C29H26ClFN6/c1-2-36-10-7-23(8-11-36)37-18-21(17-34-37)19-12-20(16-32-15-19)25-14-28(26-13-22(30)5-6-27(26)31)35-29-24(25)4-3-9-33-29/h3-6,9,12-18,23H,2,7-8,10-11H2,1H3
InChIKeyHSFPOZOLVVJNEN-UHFFFAOYSA-N
XLogP6.67
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.02
LogP ≤ 56.67
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-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine (CID 53345406) is 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine is CCN1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The InChIKey is HSFPOZOLVVJNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6/c1-2-36-10-7-23(8-11-36)37-18-21(17-34-37)19-12-20(16-32-15-19)25-14-28(26-13-22(30)5-6-27(26)31)35-29-24(25)4-3-9-33-29/h3-6,9,12-18,23H,2,7-8,10-11H2,1H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine has a molecular weight of 513.02 g/mol, XLogP of 6.67, 5 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-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine is sourced from PubChem (CID 53345406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).