1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea

C23H22FN7O2 — CID 68796974

IUPAC1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea
SMILESCC(C)c1cncc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn(C)nn4)c3)cc2F)c1
InChIInChI=1S/C23H22FN7O2/c1-14(2)15-8-16(12-25-11-15)27-23(32)28-20-5-4-17(9-19(20)24)33-18-6-7-26-21(10-18)22-13-31(3)30-29-22/h4-14H,1-3H3,(H2,27,28,32)
InChIKeyRRUCIADLQKVDKE-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.97
Rot. Bonds6

About 1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea

1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea (PubChem CID 68796974) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea
PubChem CID68796974
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea
SMILESCC(C)c1cncc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn(C)nn4)c3)cc2F)c1
InChIInChI=1S/C23H22FN7O2/c1-14(2)15-8-16(12-25-11-15)27-23(32)28-20-5-4-17(9-19(20)24)33-18-6-7-26-21(10-18)22-13-31(3)30-29-22/h4-14H,1-3H3,(H2,27,28,32)
InChIKeyRRUCIADLQKVDKE-UHFFFAOYSA-N
XLogP4.97
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea (CID 68796974) is 1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea is CC(C)c1cncc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn(C)nn4)c3)cc2F)c1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea?
The InChIKey is RRUCIADLQKVDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-14(2)15-8-16(12-25-11-15)27-23(32)28-20-5-4-17(9-19(20)24)33-18-6-7-26-21(10-18)22-13-31(3)30-29-22/h4-14H,1-3H3,(H2,27,28,32).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea?
1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea has a molecular weight of 447.47 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea is sourced from PubChem (CID 68796974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).