1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea

C27H27FN6O2 — CID 66729334

IUPAC1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea
SMILESCc1cc(NC(=O)Nc2cc(Oc3ccnc(-c4cnn(C)c4)c3)ccc2F)cc(N2CCCC2)c1
InChIInChI=1S/C27H27FN6O2/c1-18-11-20(13-21(12-18)34-9-3-4-10-34)31-27(35)32-26-15-22(5-6-24(26)28)36-23-7-8-29-25(14-23)19-16-30-33(2)17-19/h5-8,11-17H,3-4,9-10H2,1-2H3,(H2,31,32,35)
InChIKeySHTUEUUGDQFNQI-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.97
Rot. Bonds6

About 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea

1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea (PubChem CID 66729334) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea
PubChem CID66729334
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea
SMILESCc1cc(NC(=O)Nc2cc(Oc3ccnc(-c4cnn(C)c4)c3)ccc2F)cc(N2CCCC2)c1
InChIInChI=1S/C27H27FN6O2/c1-18-11-20(13-21(12-18)34-9-3-4-10-34)31-27(35)32-26-15-22(5-6-24(26)28)36-23-7-8-29-25(14-23)19-16-30-33(2)17-19/h5-8,11-17H,3-4,9-10H2,1-2H3,(H2,31,32,35)
InChIKeySHTUEUUGDQFNQI-UHFFFAOYSA-N
XLogP5.97
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea (CID 66729334) is 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea is Cc1cc(NC(=O)Nc2cc(Oc3ccnc(-c4cnn(C)c4)c3)ccc2F)cc(N2CCCC2)c1.
What is the InChIKey of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea?
The InChIKey is SHTUEUUGDQFNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-18-11-20(13-21(12-18)34-9-3-4-10-34)31-27(35)32-26-15-22(5-6-24(26)28)36-23-7-8-29-25(14-23)19-16-30-33(2)17-19/h5-8,11-17H,3-4,9-10H2,1-2H3,(H2,31,32,35).
What are the key properties of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea?
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea has a molecular weight of 486.55 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 66729334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).