4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide

C29H34FN7O4 — CID 23153171

IUPAC4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide
SMILESCN(C)CCN1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3)ccn2)CC1
InChIInChI=1S/C29H34FN7O4/c1-35(2)13-14-36-15-17-37(18-16-36)29(40)33-26-20-25(11-12-31-26)41-24-9-7-23(8-10-24)32-28(39)34-27(38)19-21-3-5-22(30)6-4-21/h3-12,20H,13-19H2,1-2H3,(H,31,33,40)(H2,32,34,38,39)
InChIKeyVOYXNAIJTHAWJI-UHFFFAOYSA-N
MW563.63 g/mol
LogP3.61
Rot. Bonds9

About 4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide

4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 23153171) has the molecular formula C29H34FN7O4 and a molecular weight of 563.63 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID23153171
Molecular FormulaC29H34FN7O4
Molecular Weight563.63 g/mol
Exact Mass563.27
IUPAC Name4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide
SMILESCN(C)CCN1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3)ccn2)CC1
InChIInChI=1S/C29H34FN7O4/c1-35(2)13-14-36-15-17-37(18-16-36)29(40)33-26-20-25(11-12-31-26)41-24-9-7-23(8-10-24)32-28(39)34-27(38)19-21-3-5-22(30)6-4-21/h3-12,20H,13-19H2,1-2H3,(H,31,33,40)(H2,32,34,38,39)
InChIKeyVOYXNAIJTHAWJI-UHFFFAOYSA-N
XLogP3.61
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 23152968
[4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate
CID 67984345
N-[[4-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59011619
1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 59596908
N-(4-fluorophenyl)-N'-[2-methyl-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]propanediamide
CID 23153588
[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate
CID 88542187
N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 155539567
1-N'-[4-[[2-[[3-(azetidin-1-yl)propyl-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 59596904
1-N'-[2-fluoro-4-[[2-[(4-methoxypiperidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 59596955
4-methyl-N-[4-[[6-(2-methylpropanoylcarbamoylamino)-3-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxamide
CID 86274672
N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride
CID 131730212
N-[4-[[6-(2,2-dimethylpropanoylcarbamoylamino)-3-pyridinyl]oxy]-2-pyridinyl]-4-ethylpiperazine-1-carboxamide
CID 86275152

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide (CID 23153171) is 4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide is CN(C)CCN1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3)ccn2)CC1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is VOYXNAIJTHAWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O4/c1-35(2)13-14-36-15-17-37(18-16-36)29(40)33-26-20-25(11-12-31-26)41-24-9-7-23(8-10-24)32-28(39)34-27(38)19-21-3-5-22(30)6-4-21/h3-12,20H,13-19H2,1-2H3,(H,31,33,40)(H2,32,34,38,39).
What are the key properties of 4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide?
4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 563.63 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 23153171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).