[4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate

C29H32FN7O5 — CID 67984345

IUPAC[4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate
SMILESCN1CC(N2CCN(OC(=O)Nc3cc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4)ccn3)CC2)C1
InChIInChI=1S/C29H32FN7O5/c1-35-18-23(19-35)36-12-14-37(15-13-36)42-29(40)33-26-17-25(10-11-31-26)41-24-8-6-22(7-9-24)32-28(39)34-27(38)16-20-2-4-21(30)5-3-20/h2-11,17,23H,12-16,18-19H2,1H3,(H,31,33,40)(H2,32,34,38,39)
InChIKeyJLZCPYNOILCBLK-UHFFFAOYSA-N
MW577.62 g/mol
LogP3.30
Rot. Bonds8

About [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate

[4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate (PubChem CID 67984345) has the molecular formula C29H32FN7O5 and a molecular weight of 577.62 g/mol. Its IUPAC name is [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name[4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate
PubChem CID67984345
Molecular FormulaC29H32FN7O5
Molecular Weight577.62 g/mol
Exact Mass577.24
IUPAC Name[4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate
SMILESCN1CC(N2CCN(OC(=O)Nc3cc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4)ccn3)CC2)C1
InChIInChI=1S/C29H32FN7O5/c1-35-18-23(19-35)36-12-14-37(15-13-36)42-29(40)33-26-17-25(10-11-31-26)41-24-8-6-22(7-9-24)32-28(39)34-27(38)16-20-2-4-21(30)5-3-20/h2-11,17,23H,12-16,18-19H2,1H3,(H,31,33,40)(H2,32,34,38,39)
InChIKeyJLZCPYNOILCBLK-UHFFFAOYSA-N
XLogP3.30
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.62
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate
CID 88542187
4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide
CID 23153171
N-[[4-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59011619
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
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-(3-fluorophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 141315174
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
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-chlorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 25195958
[4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid
CID 23153247
1-N-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-[(4-piperazin-1-ylpiperidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 59596932

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate?
The IUPAC name of [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate (CID 67984345) is [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate.
What is the SMILES notation for [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate?
The canonical SMILES for [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate is CN1CC(N2CCN(OC(=O)Nc3cc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4)ccn3)CC2)C1.
What is the InChIKey of [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate?
The InChIKey is JLZCPYNOILCBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O5/c1-35-18-23(19-35)36-12-14-37(15-13-36)42-29(40)33-26-17-25(10-11-31-26)41-24-8-6-22(7-9-24)32-28(39)34-27(38)16-20-2-4-21(30)5-3-20/h2-11,17,23H,12-16,18-19H2,1H3,(H,31,33,40)(H2,32,34,38,39).
What are the key properties of [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate?
[4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate has a molecular weight of 577.62 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate is sourced from PubChem (CID 67984345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).