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

C27H23ClFN7 — CID 53345625

IUPAC2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
SMILESCN1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)nn2)CC1
InChIInChI=1S/C27H23ClFN7/c1-35-9-6-20(7-10-35)36-16-26(33-34-36)18-11-17(14-30-15-18)22-13-25(23-12-19(28)4-5-24(23)29)32-27-21(22)3-2-8-31-27/h2-5,8,11-16,20H,6-7,9-10H2,1H3
InChIKeySMZZXRLROOPPFX-UHFFFAOYSA-N
MW499.98 g/mol
LogP5.68
Rot. Bonds4

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

2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine (PubChem CID 53345625) has the molecular formula C27H23ClFN7 and a molecular weight of 499.98 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
PubChem CID53345625
Molecular FormulaC27H23ClFN7
Molecular Weight499.98 g/mol
Exact Mass499.17
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
SMILESCN1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)nn2)CC1
InChIInChI=1S/C27H23ClFN7/c1-35-9-6-20(7-10-35)36-16-26(33-34-36)18-11-17(14-30-15-18)22-13-25(23-12-19(28)4-5-24(23)29)32-27-21(22)3-2-8-31-27/h2-5,8,11-16,20H,6-7,9-10H2,1H3
InChIKeySMZZXRLROOPPFX-UHFFFAOYSA-N
XLogP5.68
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.98
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine (CID 53345625) is 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine is CN1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)nn2)CC1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The InChIKey is SMZZXRLROOPPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN7/c1-35-9-6-20(7-10-35)36-16-26(33-34-36)18-11-17(14-30-15-18)22-13-25(23-12-19(28)4-5-24(23)29)32-27-21(22)3-2-8-31-27/h2-5,8,11-16,20H,6-7,9-10H2,1H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine has a molecular weight of 499.98 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-3-pyridinyl]-1,8-naphthyridine is sourced from PubChem (CID 53345625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).