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

C28H27F4N7O2 — CID 66729157

IUPAC1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCN(C)C1CCN(c2cc(NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)cc3F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C28H27F4N7O2/c1-38(2)20-6-8-39(16-20)21-10-18(28(30,31)32)9-19(11-21)36-27(40)37-25-4-3-22(12-24(25)29)41-23-5-7-33-26(13-23)17-14-34-35-15-17/h3-5,7,9-15,20H,6,8,16H2,1-2H3,(H,34,35)(H2,36,37,40)
InChIKeyNWHIYIZDDZZSCZ-UHFFFAOYSA-N
MW569.56 g/mol
LogP6.21
Rot. Bonds7

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

1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66729157) has the molecular formula C28H27F4N7O2 and a molecular weight of 569.56 g/mol. Its IUPAC name is 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID66729157
Molecular FormulaC28H27F4N7O2
Molecular Weight569.56 g/mol
Exact Mass569.22
IUPAC Name1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCN(C)C1CCN(c2cc(NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)cc3F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C28H27F4N7O2/c1-38(2)20-6-8-39(16-20)21-10-18(28(30,31)32)9-19(11-21)36-27(40)37-25-4-3-22(12-24(25)29)41-23-5-7-33-26(13-23)17-14-34-35-15-17/h3-5,7,9-15,20H,6,8,16H2,1-2H3,(H,34,35)(H2,36,37,40)
InChIKeyNWHIYIZDDZZSCZ-UHFFFAOYSA-N
XLogP6.21
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 66729157) is 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CN(C)C1CCN(c2cc(NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)cc3F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is NWHIYIZDDZZSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O2/c1-38(2)20-6-8-39(16-20)21-10-18(28(30,31)32)9-19(11-21)36-27(40)37-25-4-3-22(12-24(25)29)41-23-5-7-33-26(13-23)17-14-34-35-15-17/h3-5,7,9-15,20H,6,8,16H2,1-2H3,(H,34,35)(H2,36,37,40).
What are the key properties of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 569.56 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66729157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).