1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea

C21H19ClFN7O2 — CID 142425489

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea
SMILESCCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
InChIInChI=1S/C21H19ClFN7O2/c1-3-32-12(2)19-15-8-13(23)4-5-17(15)24-11-18(19)29-21(31)28-14-9-16(22)20(25-10-14)30-26-6-7-27-30/h4-12H,3H2,1-2H3,(H2,28,29,31)
InChIKeyQIDWJDKZIAQFAA-UHFFFAOYSA-N
MW455.88 g/mol
LogP4.74
Rot. Bonds6

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea (PubChem CID 142425489) has the molecular formula C21H19ClFN7O2 and a molecular weight of 455.88 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea
PubChem CID142425489
Molecular FormulaC21H19ClFN7O2
Molecular Weight455.88 g/mol
Exact Mass455.13
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea
SMILESCCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
InChIInChI=1S/C21H19ClFN7O2/c1-3-32-12(2)19-15-8-13(23)4-5-17(15)24-11-18(19)29-21(31)28-14-9-16(22)20(25-10-14)30-26-6-7-27-30/h4-12H,3H2,1-2H3,(H2,28,29,31)
InChIKeyQIDWJDKZIAQFAA-UHFFFAOYSA-N
XLogP4.74
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea (CID 142425489) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea is CCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea?
The InChIKey is QIDWJDKZIAQFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7O2/c1-3-32-12(2)19-15-8-13(23)4-5-17(15)24-11-18(19)29-21(31)28-14-9-16(22)20(25-10-14)30-26-6-7-27-30/h4-12H,3H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea has a molecular weight of 455.88 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)-6-fluoroquinolin-3-yl]urea is sourced from PubChem (CID 142425489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).