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

C29H32FN7O2 — CID 66728773

IUPAC1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)cc(N2CCC(N(C)C)C2)c1
InChIInChI=1S/C29H32FN7O2/c1-19-11-21(13-23(12-19)37-10-8-22(18-37)35(2)3)33-29(38)34-27-6-5-24(14-26(27)30)39-25-7-9-31-28(15-25)20-16-32-36(4)17-20/h5-7,9,11-17,22H,8,10,18H2,1-4H3,(H2,33,34,38)
InChIKeyWAKFIORGCFWXCO-UHFFFAOYSA-N
MW529.62 g/mol
LogP5.51
Rot. Bonds7

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

1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66728773) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID66728773
Molecular FormulaC29H32FN7O2
Molecular Weight529.62 g/mol
Exact Mass529.26
IUPAC Name1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)cc(N2CCC(N(C)C)C2)c1
InChIInChI=1S/C29H32FN7O2/c1-19-11-21(13-23(12-19)37-10-8-22(18-37)35(2)3)33-29(38)34-27-6-5-24(14-26(27)30)39-25-7-9-31-28(15-25)20-16-32-36(4)17-20/h5-7,9,11-17,22H,8,10,18H2,1-4H3,(H2,33,34,38)
InChIKeyWAKFIORGCFWXCO-UHFFFAOYSA-N
XLogP5.51
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 55.51
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]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 66728773) is 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)cc(N2CCC(N(C)C)C2)c1.
What is the InChIKey of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is WAKFIORGCFWXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-19-11-21(13-23(12-19)37-10-8-22(18-37)35(2)3)33-29(38)34-27-6-5-24(14-26(27)30)39-25-7-9-31-28(15-25)20-16-32-36(4)17-20/h5-7,9,11-17,22H,8,10,18H2,1-4H3,(H2,33,34,38).
What are the key properties of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 529.62 g/mol, XLogP of 5.51, 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]-5-methylphenyl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66728773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).