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

C28H24ClFN6 — CID 53344959

IUPAC2-(5-chloro-2-fluorophenyl)-4-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
SMILESFc1ccc(Cl)cc1-c1cc(-c2cncc(-c3cnn(CCN4CCCC4)c3)c2)c2cccnc2n1
InChIInChI=1S/C28H24ClFN6/c29-22-5-6-26(30)25(13-22)27-14-24(23-4-3-7-32-28(23)34-27)20-12-19(15-31-16-20)21-17-33-36(18-21)11-10-35-8-1-2-9-35/h3-7,12-18H,1-2,8-11H2
InChIKeyKQWIJTYDDJJIKW-UHFFFAOYSA-N
MW498.99 g/mol
LogP6.11
Rot. Bonds6

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

2-(5-chloro-2-fluorophenyl)-4-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine (PubChem CID 53344959) has the molecular formula C28H24ClFN6 and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
PubChem CID53344959
Molecular FormulaC28H24ClFN6
Molecular Weight498.99 g/mol
Exact Mass498.17
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
SMILESFc1ccc(Cl)cc1-c1cc(-c2cncc(-c3cnn(CCN4CCCC4)c3)c2)c2cccnc2n1
InChIInChI=1S/C28H24ClFN6/c29-22-5-6-26(30)25(13-22)27-14-24(23-4-3-7-32-28(23)34-27)20-12-19(15-31-16-20)21-17-33-36(18-21)11-10-35-8-1-2-9-35/h3-7,12-18H,1-2,8-11H2
InChIKeyKQWIJTYDDJJIKW-UHFFFAOYSA-N
XLogP6.11
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 56.11
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-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine (CID 53344959) is 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine is Fc1ccc(Cl)cc1-c1cc(-c2cncc(-c3cnn(CCN4CCCC4)c3)c2)c2cccnc2n1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The InChIKey is KQWIJTYDDJJIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6/c29-22-5-6-26(30)25(13-22)27-14-24(23-4-3-7-32-28(23)34-27)20-12-19(15-31-16-20)21-17-33-36(18-21)11-10-35-8-1-2-9-35/h3-7,12-18H,1-2,8-11H2.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
2-(5-chloro-2-fluorophenyl)-4-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine has a molecular weight of 498.99 g/mol, XLogP of 6.11, 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-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine is sourced from PubChem (CID 53344959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).