1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea

C28H30FN7O2 — CID 66728727

IUPAC1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea
SMILESCN(C)C1CCN(c2cccc(NC(=O)Nc3cc(Oc4cccc(-c5cnn(C)c5)n4)ccc3F)c2)C1
InChIInChI=1S/C28H30FN7O2/c1-34(2)22-12-13-36(18-22)21-7-4-6-20(14-21)31-28(37)33-26-15-23(10-11-24(26)29)38-27-9-5-8-25(32-27)19-16-30-35(3)17-19/h4-11,14-17,22H,12-13,18H2,1-3H3,(H2,31,33,37)
InChIKeyMKTDMVXYFKMRRC-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.20
Rot. Bonds7

About 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea

1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea (PubChem CID 66728727) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea
PubChem CID66728727
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea
SMILESCN(C)C1CCN(c2cccc(NC(=O)Nc3cc(Oc4cccc(-c5cnn(C)c5)n4)ccc3F)c2)C1
InChIInChI=1S/C28H30FN7O2/c1-34(2)22-12-13-36(18-22)21-7-4-6-20(14-21)31-28(37)33-26-15-23(10-11-24(26)29)38-27-9-5-8-25(32-27)19-16-30-35(3)17-19/h4-11,14-17,22H,12-13,18H2,1-3H3,(H2,31,33,37)
InChIKeyMKTDMVXYFKMRRC-UHFFFAOYSA-N
XLogP5.20
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea (CID 66728727) is 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea is CN(C)C1CCN(c2cccc(NC(=O)Nc3cc(Oc4cccc(-c5cnn(C)c5)n4)ccc3F)c2)C1.
What is the InChIKey of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea?
The InChIKey is MKTDMVXYFKMRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-34(2)22-12-13-36(18-22)21-7-4-6-20(14-21)31-28(37)33-26-15-23(10-11-24(26)29)38-27-9-5-8-25(32-27)19-16-30-35(3)17-19/h4-11,14-17,22H,12-13,18H2,1-3H3,(H2,31,33,37).
What are the key properties of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea?
1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 515.59 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66728727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).