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

C29H26FN7O2 — CID 66729099

IUPAC1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylquinolin-6-yl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc5nc(N6CCCC6)ccc5c4)cc3F)ccn2)cn1
InChIInChI=1S/C29H26FN7O2/c1-36-18-20(17-32-36)26-16-23(10-11-31-26)39-27-8-6-22(15-24(27)30)34-29(38)33-21-5-7-25-19(14-21)4-9-28(35-25)37-12-2-3-13-37/h4-11,14-18H,2-3,12-13H2,1H3,(H2,33,34,38)
InChIKeyCPDKEGWDXRHUJF-UHFFFAOYSA-N
MW523.57 g/mol
LogP6.21
Rot. Bonds6

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

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylquinolin-6-yl)urea (PubChem CID 66729099) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylquinolin-6-yl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylquinolin-6-yl)urea
PubChem CID66729099
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylquinolin-6-yl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc5nc(N6CCCC6)ccc5c4)cc3F)ccn2)cn1
InChIInChI=1S/C29H26FN7O2/c1-36-18-20(17-32-36)26-16-23(10-11-31-26)39-27-8-6-22(15-24(27)30)34-29(38)33-21-5-7-25-19(14-21)4-9-28(35-25)37-12-2-3-13-37/h4-11,14-18H,2-3,12-13H2,1H3,(H2,33,34,38)
InChIKeyCPDKEGWDXRHUJF-UHFFFAOYSA-N
XLogP6.21
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-pyrrolidin-1-ylquinolin-6-yl)urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylquinolin-6-yl)urea (CID 66729099) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylquinolin-6-yl)urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylquinolin-6-yl)urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylquinolin-6-yl)urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc5nc(N6CCCC6)ccc5c4)cc3F)ccn2)cn1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylquinolin-6-yl)urea?
The InChIKey is CPDKEGWDXRHUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-36-18-20(17-32-36)26-16-23(10-11-31-26)39-27-8-6-22(15-24(27)30)34-29(38)33-21-5-7-25-19(14-21)4-9-28(35-25)37-12-2-3-13-37/h4-11,14-18H,2-3,12-13H2,1H3,(H2,33,34,38).
What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylquinolin-6-yl)urea?
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylquinolin-6-yl)urea has a molecular weight of 523.57 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyrrolidin-1-ylquinolin-6-yl)urea is sourced from PubChem (CID 66729099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).