1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea

C29H23FN8O2 — CID 66729413

IUPAC1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea
SMILESCc1cn(-c2ccc3cc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)c(F)c4)ccc3n2)cn1
InChIInChI=1S/C29H23FN8O2/c1-18-15-38(17-32-18)28-8-3-19-11-21(4-6-25(19)36-28)34-29(39)35-22-5-7-27(24(30)12-22)40-23-9-10-31-26(13-23)20-14-33-37(2)16-20/h3-17H,1-2H3,(H2,34,35,39)
InChIKeyPHUGBSZZBKXRRQ-UHFFFAOYSA-N
MW534.56 g/mol
LogP6.10
Rot. Bonds6

About 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea (PubChem CID 66729413) has the molecular formula C29H23FN8O2 and a molecular weight of 534.56 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea
PubChem CID66729413
Molecular FormulaC29H23FN8O2
Molecular Weight534.56 g/mol
Exact Mass534.19
IUPAC Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea
SMILESCc1cn(-c2ccc3cc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)c(F)c4)ccc3n2)cn1
InChIInChI=1S/C29H23FN8O2/c1-18-15-38(17-32-18)28-8-3-19-11-21(4-6-25(19)36-28)34-29(39)35-22-5-7-27(24(30)12-22)40-23-9-10-31-26(13-23)20-14-33-37(2)16-20/h3-17H,1-2H3,(H2,34,35,39)
InChIKeyPHUGBSZZBKXRRQ-UHFFFAOYSA-N
XLogP6.10
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea (CID 66729413) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea is Cc1cn(-c2ccc3cc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)c(F)c4)ccc3n2)cn1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea?
The InChIKey is PHUGBSZZBKXRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN8O2/c1-18-15-38(17-32-18)28-8-3-19-11-21(4-6-25(19)36-28)34-29(39)35-22-5-7-27(24(30)12-22)40-23-9-10-31-26(13-23)20-14-33-37(2)16-20/h3-17H,1-2H3,(H2,34,35,39).
What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea?
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea has a molecular weight of 534.56 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(4-methylimidazol-1-yl)quinolin-6-yl]urea is sourced from PubChem (CID 66729413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).