1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea

C26H19F2N5O2 — CID 121225768

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea
SMILESO=C(NCc1ccc(F)cc1)Nc1ccc(Oc2ccnc3[nH]c(-c4cccnc4)cc23)c(F)c1
InChIInChI=1S/C26H19F2N5O2/c27-18-5-3-16(4-6-18)14-31-26(34)32-19-7-8-24(21(28)12-19)35-23-9-11-30-25-20(23)13-22(33-25)17-2-1-10-29-15-17/h1-13,15H,14H2,(H,30,33)(H2,31,32,34)
InChIKeyKTGUUFMYIQNFHH-UHFFFAOYSA-N
MW471.47 g/mol
LogP6.02
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea

1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea (PubChem CID 121225768) has the molecular formula C26H19F2N5O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea
PubChem CID121225768
Molecular FormulaC26H19F2N5O2
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea
SMILESO=C(NCc1ccc(F)cc1)Nc1ccc(Oc2ccnc3[nH]c(-c4cccnc4)cc23)c(F)c1
InChIInChI=1S/C26H19F2N5O2/c27-18-5-3-16(4-6-18)14-31-26(34)32-19-7-8-24(21(28)12-19)35-23-9-11-30-25-20(23)13-22(33-25)17-2-1-10-29-15-17/h1-13,15H,14H2,(H,30,33)(H2,31,32,34)
InChIKeyKTGUUFMYIQNFHH-UHFFFAOYSA-N
XLogP6.02
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea (CID 121225768) is 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea is O=C(NCc1ccc(F)cc1)Nc1ccc(Oc2ccnc3[nH]c(-c4cccnc4)cc23)c(F)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea?
The InChIKey is KTGUUFMYIQNFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O2/c27-18-5-3-16(4-6-18)14-31-26(34)32-19-7-8-24(21(28)12-19)35-23-9-11-30-25-20(23)13-22(33-25)17-2-1-10-29-15-17/h1-13,15H,14H2,(H,30,33)(H2,31,32,34).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea?
1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea has a molecular weight of 471.47 g/mol, XLogP of 6.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea is sourced from PubChem (CID 121225768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).