1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C34H34F3N7O2 — CID 67184217

IUPAC1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(Cn2cc(-c3ccnc(NCCN(C)C)c3)c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)n2)cc1
InChIInChI=1S/C34H34F3N7O2/c1-43(2)18-17-39-31-20-24(15-16-38-31)30-22-44(21-23-7-13-29(46-3)14-8-23)42-32(30)25-5-4-6-28(19-25)41-33(45)40-27-11-9-26(10-12-27)34(35,36)37/h4-16,19-20,22H,17-18,21H2,1-3H3,(H,38,39)(H2,40,41,45)
InChIKeyQIHOAVJDYNJGNI-UHFFFAOYSA-N
MW629.69 g/mol
LogP7.31
Rot. Bonds11

About 1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 67184217) has the molecular formula C34H34F3N7O2 and a molecular weight of 629.69 g/mol. Its IUPAC name is 1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID67184217
Molecular FormulaC34H34F3N7O2
Molecular Weight629.69 g/mol
Exact Mass629.27
IUPAC Name1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(Cn2cc(-c3ccnc(NCCN(C)C)c3)c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)n2)cc1
InChIInChI=1S/C34H34F3N7O2/c1-43(2)18-17-39-31-20-24(15-16-38-31)30-22-44(21-23-7-13-29(46-3)14-8-23)42-32(30)25-5-4-6-28(19-25)41-33(45)40-27-11-9-26(10-12-27)34(35,36)37/h4-16,19-20,22H,17-18,21H2,1-3H3,(H,38,39)(H2,40,41,45)
InChIKeyQIHOAVJDYNJGNI-UHFFFAOYSA-N
XLogP7.31
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 67184217) is 1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc(Cn2cc(-c3ccnc(NCCN(C)C)c3)c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)n2)cc1.
What is the InChIKey of 1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is QIHOAVJDYNJGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O2/c1-43(2)18-17-39-31-20-24(15-16-38-31)30-22-44(21-23-7-13-29(46-3)14-8-23)42-32(30)25-5-4-6-28(19-25)41-33(45)40-27-11-9-26(10-12-27)34(35,36)37/h4-16,19-20,22H,17-18,21H2,1-3H3,(H,38,39)(H2,40,41,45).
What are the key properties of 1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 629.69 g/mol, XLogP of 7.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67184217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).