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

C28H30FN7O2 — CID 66728739

IUPAC1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCN(C)C1CCN(c2cccc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)C1
InChIInChI=1S/C28H30FN7O2/c1-34(2)22-10-12-36(18-22)21-6-4-5-20(13-21)32-28(37)33-27-15-23(7-8-25(27)29)38-24-9-11-30-26(14-24)19-16-31-35(3)17-19/h4-9,11,13-17,22H,10,12,18H2,1-3H3,(H2,32,33,37)
InChIKeyUHRAWFQOYZZGOK-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.20
Rot. Bonds7

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

1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66728739) 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-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID66728739
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCN(C)C1CCN(c2cccc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)C1
InChIInChI=1S/C28H30FN7O2/c1-34(2)22-10-12-36(18-22)21-6-4-5-20(13-21)32-28(37)33-27-15-23(7-8-25(27)29)38-24-9-11-30-26(14-24)19-16-31-35(3)17-19/h4-9,11,13-17,22H,10,12,18H2,1-3H3,(H2,32,33,37)
InChIKeyUHRAWFQOYZZGOK-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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Related Compounds

1-(2-Ethoxy-6-(trifluoromethyl)pyridin-4-yl)-3-((5-methyl-6-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)pyridazin-3-yl)methyl)urea
CID 137377911
N-[4-[[2-(1,3-dimethylpyrazol-4-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138575
N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138911
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxypyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24960128
N-[[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 45378043
1-(2-Ethoxy-6-methylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377733
1-(2-Ethoxy-3,6-dimethylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377763
N-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138579
4-(4-fluorophenyl)-N-[4-[[3-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 156138583
N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138585
3-(4-fluorophenyl)-N-[3-methyl-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138595
3-(4-fluorophenyl)-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138597

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 66728739) is 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CN(C)C1CCN(c2cccc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)C1.
What is the InChIKey of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is UHRAWFQOYZZGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-34(2)22-10-12-36(18-22)21-6-4-5-20(13-21)32-28(37)33-27-15-23(7-8-25(27)29)38-24-9-11-30-26(14-24)19-16-31-35(3)17-19/h4-9,11,13-17,22H,10,12,18H2,1-3H3,(H2,32,33,37).
What are the key properties of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-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-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66728739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).