2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine

C28H21ClFN9 — CID 146661926

IUPAC2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine
SMILESFc1ccc(Cl)cc1-c1[nH]ncc1-c1ccc2ncc(-c3cn(Cc4cnc5c(c4)CNCC5)nn3)cc2n1
InChIInChI=1S/C28H21ClFN9/c29-19-1-2-22(30)20(9-19)28-21(13-34-37-28)24-3-4-25-26(35-24)8-18(12-33-25)27-15-39(38-36-27)14-16-7-17-11-31-6-5-23(17)32-10-16/h1-4,7-10,12-13,15,31H,5-6,11,14H2,(H,34,37)
InChIKeyAKSXNYOLIQRJCU-UHFFFAOYSA-N
MW537.99 g/mol
LogP4.83
Rot. Bonds5

About 2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine

2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine (PubChem CID 146661926) has the molecular formula C28H21ClFN9 and a molecular weight of 537.99 g/mol. Its IUPAC name is 2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine.

Molecular Properties

Compound Name2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine
PubChem CID146661926
Molecular FormulaC28H21ClFN9
Molecular Weight537.99 g/mol
Exact Mass537.16
IUPAC Name2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine
SMILESFc1ccc(Cl)cc1-c1[nH]ncc1-c1ccc2ncc(-c3cn(Cc4cnc5c(c4)CNCC5)nn3)cc2n1
InChIInChI=1S/C28H21ClFN9/c29-19-1-2-22(30)20(9-19)28-21(13-34-37-28)24-3-4-25-26(35-24)8-18(12-33-25)27-15-39(38-36-27)14-16-7-17-11-31-6-5-23(17)32-10-16/h1-4,7-10,12-13,15,31H,5-6,11,14H2,(H,34,37)
InChIKeyAKSXNYOLIQRJCU-UHFFFAOYSA-N
XLogP4.83
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.99
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine?
The IUPAC name of 2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine (CID 146661926) is 2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine.
What is the SMILES notation for 2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine?
The canonical SMILES for 2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine is Fc1ccc(Cl)cc1-c1[nH]ncc1-c1ccc2ncc(-c3cn(Cc4cnc5c(c4)CNCC5)nn3)cc2n1.
What is the InChIKey of 2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine?
The InChIKey is AKSXNYOLIQRJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN9/c29-19-1-2-22(30)20(9-19)28-21(13-34-37-28)24-3-4-25-26(35-24)8-18(12-33-25)27-15-39(38-36-27)14-16-7-17-11-31-6-5-23(17)32-10-16/h1-4,7-10,12-13,15,31H,5-6,11,14H2,(H,34,37).
What are the key properties of 2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine?
2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine has a molecular weight of 537.99 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 146661926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).