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

C21H19ClFN7O2 — CID 142425529

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea
SMILESCOC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
InChIInChI=1S/C21H19ClFN7O2/c1-21(2,32-3)18-14-8-12(23)4-5-16(14)24-11-17(18)29-20(31)28-13-9-15(22)19(25-10-13)30-26-6-7-27-30/h4-11H,1-3H3,(H2,28,29,31)
InChIKeyNQVBBLHAWXZJRX-UHFFFAOYSA-N
MW455.88 g/mol
LogP4.53
Rot. Bonds5

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea (PubChem CID 142425529) 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-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea
PubChem CID142425529
Molecular FormulaC21H19ClFN7O2
Molecular Weight455.88 g/mol
Exact Mass455.13
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea
SMILESCOC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
InChIInChI=1S/C21H19ClFN7O2/c1-21(2,32-3)18-14-8-12(23)4-5-16(14)24-11-17(18)29-20(31)28-13-9-15(22)19(25-10-13)30-26-6-7-27-30/h4-11H,1-3H3,(H2,28,29,31)
InChIKeyNQVBBLHAWXZJRX-UHFFFAOYSA-N
XLogP4.53
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 54.53
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-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea (CID 142425529) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea is COC(C)(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-(2-methoxypropan-2-yl)quinolin-3-yl]urea?
The InChIKey is NQVBBLHAWXZJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7O2/c1-21(2,32-3)18-14-8-12(23)4-5-16(14)24-11-17(18)29-20(31)28-13-9-15(22)19(25-10-13)30-26-6-7-27-30/h4-11H,1-3H3,(H2,28,29,31).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea has a molecular weight of 455.88 g/mol, XLogP of 4.53, 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-(2-methoxypropan-2-yl)quinolin-3-yl]urea is sourced from PubChem (CID 142425529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).