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

C19H15ClFN7O2 — CID 142425512

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-hydroxyethyl)quinolin-3-yl]urea
SMILESCC(O)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
InChIInChI=1S/C19H15ClFN7O2/c1-10(29)17-13-6-11(21)2-3-15(13)22-9-16(17)27-19(30)26-12-7-14(20)18(23-8-12)28-24-4-5-25-28/h2-10,29H,1H3,(H2,26,27,30)
InChIKeyUOPHOJBBUHVCIW-UHFFFAOYSA-N
MW427.83 g/mol
LogP3.70
Rot. Bonds4

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-hydroxyethyl)quinolin-3-yl]urea (PubChem CID 142425512) has the molecular formula C19H15ClFN7O2 and a molecular weight of 427.83 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-hydroxyethyl)quinolin-3-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-hydroxyethyl)quinolin-3-yl]urea
PubChem CID142425512
Molecular FormulaC19H15ClFN7O2
Molecular Weight427.83 g/mol
Exact Mass427.10
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-hydroxyethyl)quinolin-3-yl]urea
SMILESCC(O)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
InChIInChI=1S/C19H15ClFN7O2/c1-10(29)17-13-6-11(21)2-3-15(13)22-9-16(17)27-19(30)26-12-7-14(20)18(23-8-12)28-24-4-5-25-28/h2-10,29H,1H3,(H2,26,27,30)
InChIKeyUOPHOJBBUHVCIW-UHFFFAOYSA-N
XLogP3.70
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.83
LogP ≤ 53.70
H-Bond Donors ≤ 53
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-[6-fluoro-4-(1-hydroxyethyl)quinolin-3-yl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-hydroxyethyl)quinolin-3-yl]urea (CID 142425512) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-hydroxyethyl)quinolin-3-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-hydroxyethyl)quinolin-3-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-hydroxyethyl)quinolin-3-yl]urea is CC(O)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-hydroxyethyl)quinolin-3-yl]urea?
The InChIKey is UOPHOJBBUHVCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN7O2/c1-10(29)17-13-6-11(21)2-3-15(13)22-9-16(17)27-19(30)26-12-7-14(20)18(23-8-12)28-24-4-5-25-28/h2-10,29H,1H3,(H2,26,27,30).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-hydroxyethyl)quinolin-3-yl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(1-hydroxyethyl)quinolin-3-yl]urea has a molecular weight of 427.83 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 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-hydroxyethyl)quinolin-3-yl]urea is sourced from PubChem (CID 142425512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).