1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea

C20H17ClFN7O2 — CID 142425509

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
InChIInChI=1S/C20H17ClFN7O2/c1-11(31-2)18-14-7-12(22)3-4-16(14)23-10-17(18)28-20(30)27-13-8-15(21)19(24-9-13)29-25-5-6-26-29/h3-11H,1-2H3,(H2,27,28,30)
InChIKeyQYAHNQFAVPZGFW-UHFFFAOYSA-N
MW441.85 g/mol
LogP4.35
Rot. Bonds5

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea (PubChem CID 142425509) has the molecular formula C20H17ClFN7O2 and a molecular weight of 441.85 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea
PubChem CID142425509
Molecular FormulaC20H17ClFN7O2
Molecular Weight441.85 g/mol
Exact Mass441.11
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
InChIInChI=1S/C20H17ClFN7O2/c1-11(31-2)18-14-7-12(22)3-4-16(14)23-10-17(18)28-20(30)27-13-8-15(21)19(24-9-13)29-25-5-6-26-29/h3-11H,1-2H3,(H2,27,28,30)
InChIKeyQYAHNQFAVPZGFW-UHFFFAOYSA-N
XLogP4.35
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea (CID 142425509) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea is COC(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-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea?
The InChIKey is QYAHNQFAVPZGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN7O2/c1-11(31-2)18-14-7-12(22)3-4-16(14)23-10-17(18)28-20(30)27-13-8-15(21)19(24-9-13)29-25-5-6-26-29/h3-11H,1-2H3,(H2,27,28,30).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea has a molecular weight of 441.85 g/mol, XLogP of 4.35, 5 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-[6-fluoro-4-(1-methoxyethyl)quinolin-3-yl]urea is sourced from PubChem (CID 142425509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).